Christopher M Roland

Works (86)

Updated: November 15th, 2024 05:01

2024 review

Structural and Dynamical Properties of Nucleic Acid Hairpins Implicated in Trinucleotide Repeat Expansion Diseases

[Review of ]. BIOMOLECULES, 14(10).

By: F. Pan n, P. Xu n, C. Roland n, C. Sagui n & K. Weninger n 

author keywords: trinucleotide repeats; expansion diseases; hairpin structure; single-molecule FRET; smFRET; molecular dynamics simulations; CAG and GAC; CTG and GTC
Sources: Web Of Science, NC State University Libraries
Added: November 12, 2024

2023 article

Conformationally Restricted Glycopeptide Backbone Inhibits Gas-Phase H/D Scrambling between Glycan and Peptide Moieties

Code, C., Qiu, D., Solov'yov, I. A., Lee, J.-G., Shin, H.-C., Roland, C., … Jorgensen, T. J. D. (2023, October 26). JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.

By: C. Code *, D. Qiu*, I. Solov'yov *, J. Lee*, H. Shin *, C. Roland n, C. Sagui n, D. Houde *, K. Rand *, T. Jorgensen *

TL;DR: The results show that complete scrambling precedes the glycosidic bond cleavage in normal glycopeptides derived from a glycoprotein; i.e., all labile hydrogens have undergone positional randomization prior to loss of the glycan. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: November 20, 2023

2023 journal article

Frustration Between Preferred States of Complementary Trinucleotide Repeat DNA Hairpins Anticorrelates with Expansion Disease Propensity

JOURNAL OF MOLECULAR BIOLOGY, 435(10).

By: P. Xu  n, J. Zhang  n, F. Pan n, C. Mahn n, C. Roland n, C. Sagui n, K. Weninger n 

author keywords: single molecule FRET; hairpin slippage; molecular dynamics; kinetics; trinucleotide interrupts; Huntington's disease
MeSH headings : Humans; DNA / genetics; DNA / chemistry; DNA, Complementary; Nucleic Acid Conformation; Trinucleotide Repeat Expansion / genetics; Trinucleotide Repeats; Neurodegenerative Diseases / genetics
TL;DR: Single molecule FRET experiments and molecular dynamics simulations are applied to determine conformational stabilities and slipping dynamics for CAG, CTG, GAC and GTC hairpins to determine Tetraloops and TTG interrupts near the loop in the CTG hairpin stabilize the hairpin against slipping. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: May 22, 2023

2023 article

Structure and Dynamics of DNA and RNA Double Helices Formed by d(CTG), d(GTC), r(CUG), and r(GUC) Trinucleotide Repeats and Associated DNA-RNA Hybrids

Fakharzadeh, A., Qu, J., Pan, F., Sagui, C., & Roland, C. (2023, September 8). JOURNAL OF PHYSICAL CHEMISTRY B.

By: A. Fakharzadeh n, J. Qu n, F. Pan*, C. Sagui n & C. Roland n

TL;DR: Molecular dynamics simulations of homoduplexes associated with myotonic dystrophy type 1 found that the U·U and T·T mismatches are dynamic, favoring anti-anti conformations inside the helical core, followed by anti-syn and syn-syn conformations. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: October 10, 2023

2023 journal article

Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation

COMPUTERS IN BIOLOGY AND MEDICINE, 159.

By: V. Man *, X. He *, P. Nguyen *, C. Sagui n, C. Roland n, X. Xie *, J. Wang *

author keywords: IR spectra; Amide I; Radiation absorption; External electric field; MD simulation
MeSH headings : Molecular Dynamics Simulation; Amides / chemistry; Spectrophotometry, Infrared / methods; Proteins / chemistry; Peptides / chemistry; Hydrogen Bonding
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: May 30, 2023

2022 article

Novel eGZ-motif formed by regularly extruded guanine bases in a left-handed Z-DNA helix as a major motif behind CGG trinucleotide repeats

Fakharzadeh, A., Zhang, J., Roland, C., & Sagui, C. (2022, May 10). NUCLEIC ACIDS RESEARCH.

By: A. Fakharzadeh n, J. Zhang n, C. Roland n & C. Sagui n

MeSH headings : Base Pairing; DNA / chemistry; DNA / genetics; DNA, Z-Form; Guanine / chemistry; Nucleic Acid Conformation; Trinucleotide Repeats / genetics
TL;DR: Characterization of the stability and structural features (especially overall left-handedness, higher-temperature and steered MD simulations) identified two novel Z-DNA helices: the most stable one displays alternately extruded Gs, and is followed by a helix with symmetrically extruded ZZ junctions. (via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water (OpenAlex)
Source: Web Of Science
Added: May 23, 2022

2022 journal article

RNA as a Major-Groove Ligand: RNA-RNA and RNA-DNA Triplexes Formed by GAA and UUC or TTC Sequences

ACS OMEGA, 7(43), 38728–38743.

By: J. Zhang n, A. Fakharzadeh n, C. Roland n & C. Sagui n

TL;DR: An in silico investigation of all possible triplexes that form by attaching a third RNA strand to an RNA:RNA or DNA:DNA duplex, complementing previous DNA-based triplex studies and allowing for the emergence of a complete picture of the stability and structural characteristics of triPlexes based on the GAA and TTC/UUC sequences. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: November 21, 2022

2021 journal article

Construction of DNA/RNA Triplex Helices Based on GAA/TTC Trinucleotide Repeats

BIO-PROTOCOL, 11(18).

By: J. Zhang n, A. Fakharzadeh n, F. Pan *, C. Roland n & C. Sagui n

author keywords: DNA/RNA; Triplex helices; Molecular dynamics; Trinucleotide repeats
TL;DR: This protocol illustrates how to build up more generalized DNA triplexes and DNA/RNA mixed hybrids formed from GAA/TTC trinucleotide repeats, which underlie Friedreich's ataxia. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: October 26, 2021

2021 review

Molecular conformations and dynamics of nucleotide repeats associated with neurodegenerative diseases: double helices and CAG hairpin loops

[Review of ]. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 19, 2819–2832.

By: F. Pan*, Y. Zhang *, P. Xu n, V. Man n, C. Roland n, K. Weninger n , C. Sagui n

author keywords: Trinucleotide hexanucleotide repeats; CAG; GAC; CTG; CUG; CCG; GGC; GGGGCC; GGCCCC; Hairpin loops; smFRET; Molecular dynamics
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 30, 2021

2021 journal article

The F19W mutation reduces the binding affinity of the transmembrane A beta(11-40) trimer to the membrane bilayer

RSC ADVANCES, 11(5), 2664–2676.

By: T. Tran *, F. Pan*, L. Tran *, C. Roland n & C. Sagui n

TL;DR: Experiments show that F19 mutations influence the aggregation rate, but maintain the fibril structures in the 3Aβ11–40 trimer immersed in DPPC lipid bilayers submerged in aqueous solution, suggesting the impact of mutations can be assessed, at least partially, by evaluating the interaction of the mutated peptides with the lipid membranes. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: February 15, 2021

2020 journal article

Atypical structures of GAA/TTC trinucleotide repeats underlying Friedreich's ataxia: DNA triplexes and RNA/DNA hybrids

NUCLEIC ACIDS RESEARCH, 48(17), 9899–9917.

By: J. Zhang n, A. Fakharzadeh n, F. Pan n, C. Roland n & C. Sagui n

MeSH headings : DNA / chemistry; Friedreich Ataxia / genetics; Humans; Nucleic Acid Heteroduplexes / chemistry; R-Loop Structures; Trinucleotide Repeats
TL;DR: A systematic in silico characterization of the possible DNA triplexes that could be assembled with GAA and TTC strands contributes to a systematic structural basis for the emerging field of quantitative R-loop biology. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: January 4, 2021

2018 journal article

Structure and Dynamics of DNA and RNA Double Helices Obtained from the CCG and GGC Trinucleotide Repeats

JOURNAL OF PHYSICAL CHEMISTRY B, 122(16), 4491–4512.

By: F. Pan n, V. Man  n, C. Roland n & C. Sagui n

MeSH headings : DNA / chemistry; Molecular Dynamics Simulation; Nucleic Acid Conformation; RNA / chemistry; Trinucleotide Repeats
TL;DR: Molecular dynamics simulations of (GCC) n and (GGC) n homoduplexes are performed in order to characterize their conformations, stability, and dynamics, and a novel technique based on fast melting by means of an infrared laser pulse is used to classify the relative stability of the different DNA-CCG and -GGC homodups. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2017 journal article

E-motif formed by extrahelical cytosine bases in DNA homoduplexes of trinucleotide and hexanucleotide repeats

NUCLEIC ACIDS RESEARCH, 46(2), 942–955.

By: F. Pan  n, Y. Zhang n, V. Man  n, C. Roland n & C. Sagui n

MeSH headings : Base Pairing; Base Sequence; Cytosine / chemistry; DNA / chemistry; DNA / genetics; Guanine / chemistry; Hydrogen Bonding; Microsatellite Repeats / genetics; Molecular Dynamics Simulation; Nucleic Acid Conformation; Nucleotide Motifs; Trinucleotide Repeats / genetics
TL;DR: Detailed molecular dynamics simulations of C-rich TR and HR DNA homoduplexes are performed in order to characterize the conformations, stability and dynamics of formation of the e-motif, where the mismatched cytosines symmetrically flip out in the minor groove, pointing their base moieties towards the 5′-direction in each strand. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2017 journal article

Structural and Dynamical Characterization of DNA and RNA Quadruplexes Obtained from the GGGGCC and GGGCCT Hexanucleotide Repeats Associated with C9FTD/ALS and SCA36 Diseases

ACS CHEMICAL NEUROSCIENCE, 9(5), 1104–1117.

By: Y. Zhang n, C. Roland n & C. Sagui n

author keywords: Quadruplex; hexanucleotide repeats; DNA; RNA; G-quartets
MeSH headings : Amyotrophic Lateral Sclerosis / genetics; C9orf72 Protein / genetics; Circular Dichroism / methods; DNA / genetics; DNA Repeat Expansion / genetics; G-Quadruplexes / radiation effects; Humans; Models, Molecular; Nerve Tissue Proteins / genetics; Nuclear Proteins; Nucleic Acid Conformation / drug effects; RNA / genetics
TL;DR: A (GGGGCC) hexanucleotide repeat (HR) expansion in the C9ORF72 gene has been considered the major cause behind both frontotemporal dementia and amyotrophic lateral sclerosis, while a (GGGCCT) is associated with spinocerebellar ataxia 36. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2017 journal article

Structure and Dynamics of DNA and RNA Double Helices of CAG and GAC Trinucleotide Repeats

BIOPHYSICAL JOURNAL, 113(1), 19–36.

By: F. Pan n, V. Man n, C. Roland n & C. Sagui n

MeSH headings : Cations / chemistry; DNA / chemistry; Hydrogen-Ion Concentration; Molecular Dynamics Simulation; Nucleic Acid Conformation; Principal Component Analysis; RNA / chemistry; Sodium / chemistry; Trinucleotide Repeats
TL;DR: Free energy and molecular dynamics studies are carried out to determine the preferred conformations of the A-A noncanonical pairs in (CAG)n and (GAC)n trinucleotide repeats and the consequent changes in the overall structure of the RNA and DNA duplexes, finding that the global free energy minimum corresponds to A- A pairs stacked inside the core of the helix with anti-anti conformations in RNA and (high-anti)-( high-anti) (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2016 journal article

Amyloid Properties of Asparagine and Glutamine in Prion-like Proteins

ACS Chemical Neuroscience, 7(5), 576–587.

By: Y. Zhang  n, V. Man  n, C. Roland n & C. Sagui n

author keywords: Prion; amyloid; protein aggregation; intrinsically disordered proteins; polyglutamine disease
MeSH headings : Amyloidogenic Proteins / chemistry; Amyloidogenic Proteins / metabolism; Asparagine / chemistry; Asparagine / metabolism; GPI-Linked Proteins / chemistry; GPI-Linked Proteins / metabolism; Glutamine / chemistry; Glutamine / metabolism; Molecular Dynamics Simulation; Prion Proteins / chemistry; Prion Proteins / metabolism; Prions / chemistry; Prions / metabolism
TL;DR: A comprehensive theoretical study of N/Q-rich peptides, including sequences found in the yeast Sup35 PrD, in parallel and antiparallel β-sheet aggregates, and probe via fully atomistic molecular dynamics simulations all their possible steric-zipper interfaces in order to determine their protofibril structure and their relative stability. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, Web Of Science
Added: August 6, 2018

2016 journal article

Comparative melting and healing of B-DNA and Z-DNA by an infrared laser pulse

JOURNAL OF CHEMICAL PHYSICS, 144(14).

By: V. Man n, F. Pan n, C. Sagui n & C. Roland n

MeSH headings : DNA, B-Form / chemistry; DNA, Z-Form / chemistry; Lasers; Molecular Dynamics Simulation; Thermodynamics
TL;DR: It is proposed that fast melting by an infrared laser pulse could be used as a technique for a fast comparison of relative stabilities of same-sequence oligonucleotides with different secondary structures with full atomistic detail of the structures and solvent. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2016 journal article

Contrasting Roles of Asparagine and Glutamine in the Aggregation of Prion-Like Proteins

Biophysical Journal, 110(3), 214a–215a.

By: Y. Zhang  n, V. Hoang Man  n, C. Roland n & C. Sagui n

TL;DR: A variety of N/Q-rich peptides are considered, including sequences found in the yeast Sup35 PrD, in parallel and antiparallel β-sheet aggregates, and all their possible steric-zipper interfaces are probed to determine their relative stability. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Crossref
Added: February 24, 2020

2016 journal article

Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(17), 11951–11958.

By: V. Man n, N. Van-Oanh *, P. Derreumaux *, M. Li *, C. Roland n, C. Sagui n, P. Nguyen *

MeSH headings : Biocompatible Materials / chemistry; Humans; Infrared Rays; Lasers; Molecular Dynamics Simulation; Poliomyelitis / virology; Poliovirus / chemistry; Poliovirus / radiation effects; Virion / chemistry; Virion / radiation effects
TL;DR: All-atom nonequilibrium molecular dynamics simulation, inspired by the recently developed mid-infrared free-electron laser pulse technology, is carried out to dissociate viruses, showing a proof of concept which may open a new, efficient way to cleave or to recycle virus-based materials. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2016 journal article

Stability and Ion Distributions Around Left- and Right-Handed DNA and RNA Duplexes: A Comparative Study

Biophysical Journal, 110(3), 407a.

By: F. Pan  n, V. Man  n, C. Roland n & C. Sagui n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Crossref
Added: February 24, 2020

2016 journal article

Structural Determinants of Polyqlutamine Protofibrils and Crystallites

Biophysical Journal, 110(3), 215a.

By: V. Man  n, C. Roland n & C. Sagui n

TL;DR: This work uses fully atomistic molecular dynamics simulations to probe the structural stability and conformational dynamics of both previously proposed and new polyglutamine aggregate models, and tests the relative stability of parallel and antiparallel β sheets. (via Semantic Scholar)
Source: Crossref
Added: February 24, 2020

2016 journal article

Structure and Dynamics of DNA and RNA Double Helices Obtained from the GGGGCC and CCCCGG Hexanucleotide Repeats That Are the Hallmark of C9FTD/ALS Diseases

ACS CHEMICAL NEUROSCIENCE, 8(3), 578–591.

By: Y. Zhang n, C. Roland n & C. Sagui n

author keywords: Nucleotide repeat disorder; hexanucleotide repeat; C-C and G-G mismatches; C9FTD; ALS; e-motif
MeSH headings : Amyotrophic Lateral Sclerosis / genetics; Base Pair Mismatch; C9orf72 Protein; Chromosomes, Human, Pair 9 / genetics; DNA / chemistry; DNA Repeat Expansion; Frontotemporal Dementia / genetics; Humans; Models, Molecular; Nucleic Acid Conformation; Principal Component Analysis; Proteins / genetics; RNA / chemistry; Repetitive Sequences, Nucleic Acid / genetics
TL;DR: Molecular dynamics simulations are performed to characterize the conformation and dynamics of the 12 duplexes that result from the three different reading frames in sense and antisense HRs for both DNA and RNA, showing atypical structures relevant for a molecular level understanding of these diseases. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2015 article

Calculating transition and reaction rates with nonequilibrium work measurements

XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), Vol. 640.

By: M. Moradi *, C. Sagui n & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2015 journal article

Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study

JOURNAL OF CHEMICAL PHYSICS, 143(15).

By: M. Viet  n, P. Derreumaux *, M. Li *, C. Roland n, C. Sagui n & P. Nguyen *

MeSH headings : Amyloid / chemistry; Amyloid / radiation effects; Infrared Rays; Lasers; Molecular Dynamics Simulation; Time Factors
TL;DR: A theoretical framework for this type of experiment based on laser-induced nonequilibrium all-atom molecular dynamics simulations is presented and it is shown that the fibril is destroyed due to the strong resonance between its amide I vibrational modes and the laser field. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2015 journal article

Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17(41), 27275–27280.

By: M. Viet  n, P. Truong*, P. Derreumaux *, M. Li *, C. Roland n, C. Sagui n, P. Nguyen *

MeSH headings : Dipeptides; Freezing; Infrared Rays; Lasers; Molecular Dynamics Simulation; Nanotechnology; Nanotubes / chemistry; Peptides / chemistry; Phenylalanine / analogs & derivatives; Phenylalanine / chemistry; Time Factors
TL;DR: A theoretical framework, inspired by the recent developed mid-infrared free-electron laser pulse technology, to dissociate peptide nanotubes and shows a proof of concept and should provide a motivation for future experimental developments to open a new and efficient way to cleave or to recycle bio-inspired materials. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2015 journal article

Structural Determinants of Polyglutamine Protofibrils and Crystallites

ACS CHEMICAL NEUROSCIENCE, 6(4), 632–645.

By: V. Man n, C. Roland n & C. Sagui n

author keywords: Aggregation; amyloid fibrils; parallel sheets; antiparallel sheets; polyglutamine diseases; steric zippers
MeSH headings : Amyloid / chemistry; Amyloid / genetics; Hydrogen Bonding; Models, Chemical; Molecular Dynamics Simulation; Peptides / chemistry; Protein Conformation; Protein Stability; Time Factors
TL;DR: This work uses fully atomistic molecular dynamics simulations to probe the structural stability and conformational dynamics of both previously proposed and new polyglutamine aggregate models, and explains and reconcile previously reported experimental and model discrepancies about polyglUTamine aggregate structures. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2015 article

The Adaptively Biased Molecular Dynamics method revisited: New capabilities and an application

XXVI IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2014), Vol. 640.

By: M. Moradi *, V. Babin n, C. Roland n & C. Sagui n

TL;DR: The workings of the ABMD method are reviewed with an emphasis on recent software additions, along with a short summary of a selected ABMD application based on the B-to-Z DNA transition. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2014 journal article

Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities

The Journal of Chemical Physics, 140(3), 034114.

By: M. Moradi  n, C. Sagui n & C. Roland n

MeSH headings : Cluster Analysis; Computer Simulation; Dimerization; Models, Chemical; Probability; Proline / chemistry; Thermodynamics
TL;DR: An extension of Crook's transient fluctuation theorem is derived, which relates the relative transition rates of driven systems in the forward and reverse directions, and allows for the calculation of these relative rates using work measurements. (via Semantic Scholar)
Source: Crossref
Added: February 24, 2020

2014 article

Investigating rare events with nonequilibrium work measurements. I. Nonequilibrium transition path probabilities (vol 140, 034114, 2014)

Moradi, M., Sagui, C., & Roland, C. (2014, February 14). JOURNAL OF CHEMICAL PHYSICS, Vol. 140.

By: M. Moradi n, C. Sagui n & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2014 journal article

Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates

The Journal of Chemical Physics, 140(3), 034115.

By: M. Moradi  n, C. Sagui n & C. Roland n

MeSH headings : Computer Simulation; Dipeptides / chemistry; Models, Chemical; Molecular Dynamics Simulation; Probability; Thermodynamics
TL;DR: The formalism is based on combining Transition Path Theory with the results ofNonequilibrium work relations, and shows that the equilibrium and nonequilibrium transition rates are in fact related, which allows for the calculation of relative equilibrium reaction rates with driven nonequ equilibrium simulations such as Steered Molecular Dynamics. (via Semantic Scholar)
Source: Crossref
Added: February 24, 2020

2014 article

Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates (vol 140, 034115, 2014)

Moradi, M., Sagui, C., & Roland, C. (2014, February 14). JOURNAL OF CHEMICAL PHYSICS, Vol. 140.

By: M. Moradi n, C. Sagui n & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2011 journal article

A Statistical Analysis of the PPII Propensity of Amino Acid Guests in Proline-Rich Peptides

Biophysical Journal, 100(4), 1083–1093.

By: M. Moradi  n, V. Babin n, C. Sagui n & C. Roland n

MeSH headings : Models, Statistical; Odds Ratio; Peptides / chemistry; Proline / chemistry; Protein Structure, Secondary
TL;DR: A comprehensive analysis of the conformational equilibria of the proline-based host oligopeptides with single guests with state-of-the-art force fields finds no evidence for an intrinsic PPII propensity in any of the guest amino acids other than proline. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, Web Of Science
Added: August 6, 2018

2011 journal article

Calculating relative transition rates with driven nonequilibrium simulations

CHEMICAL PHYSICS LETTERS, 518, 109–113.

By: M. Moradi n, C. Sagui n & C. Roland n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2011 journal article

PPII Propensity of Multiple-Guest Amino Acids in a Proline-Rich Environment

The Journal of Physical Chemistry B, 115(26), 8645–8656.

By: M. Moradi  n, V. Babin n, C. Sagui n & C. Roland n

MeSH headings : Amino Acid Sequence; Amino Acids / chemistry; Molecular Structure; Peptides / chemistry; Peptides / genetics; Protein Conformation
TL;DR: This work has used classical molecular dynamics simulations combined with replica-exchange methods to carry out a comprehensive analysis of the conformational equilibria of proline-based host oligopeptides with multiple guest amino acids including alanine, glutamine, valine, and asparagine and found that the more guests added to the system, the larger the increase in the trans content of the prolyl bonds, which results in an effective increase in. (via Semantic Scholar)
UN Sustainable Development Goal Categories
15. Life on Land (OpenAlex)
Sources: Web Of Science, Crossref
Added: August 6, 2018

2010 journal article

A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers

JOURNAL OF CHEMICAL PHYSICS, 133(12).

By: M. Moradi n, V. Babin n, C. Roland n & C. Sagui n

MeSH headings : Molecular Dynamics Simulation; Peptides / chemistry; Phase Transition; Protein Conformation; Thermodynamics
TL;DR: This work characterized the conformations and the free energy landscapes of Ace-(Pro)(n)-Nme, n=2,3, ... ,9, and 13 peptides both in vacuo and in an implicit solvent environment and quantitatively investigate transition pathways and mechanisms for the PPII to PPI transitions. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2010 journal article

Dimerization free energy of vancomycin-group antibiotics and the cooperative effect: A density functional approach

International Journal of Quantum Chemistry, 110(15), 2894–2902.

By: J. Lee n, C. Sagui n & C. Roland n

author keywords: vancomycin; chloro-eremomycin; cooperative effect; ab initio QM; divide- and conquer; free energy
UN Sustainable Development Goal Categories
Sources: Crossref, NC State University Libraries
Added: August 6, 2018

2010 journal article

Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation

International Journal of Quantum Chemistry, 110(15), 2865–2879.

By: M. Moradi n, J. Lee n, V. Babin n, C. Roland n & C. Sagui n

author keywords: polyproline; free energy; PPII
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Sources: Crossref, NC State University Libraries
Added: August 6, 2018

2010 journal article

The α-sheet: A missing-in-action secondary structure?

Proteins: Structure, Function, and Bioinformatics, 79(3), 937–946.

By: V. Babin n, C. Roland n & C. Sagui n

author keywords: protein structure; molecular mechanics; amyloid; polyglutamine; protein aggregation
MeSH headings : Molecular Dynamics Simulation; Peptides / chemistry; Protein Structure, Secondary
TL;DR: Molecular dynamics simulations support the existence of the α‐sheet as a stable, metastable, or long‐lived secondary structure in polyglutamine and, to a lesser extent, in polyasparagine aggregates. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, Web Of Science
Added: August 6, 2018

2009 article

Adaptively Biased Molecular Dynamics: An Umbrella Sampling Method With a Time-Dependent Potential

Babin, V., Karpusenka, V., Moradi, M., Roland, C., & Sagui, C. (2009, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 109, pp. 3666–3678.

By: V. Babin n, V. Karpusenka n, M. Moradi n, C. Roland n & C. Sagui n

author keywords: free energy; nonequilibrium; simulation
TL;DR: The workings of the ABMD method are illustrated with a number of examples, including sugar puckering, and free energy landscapes for polymethionine and polyproline peptides, and for a short -turn peptide. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2009 journal article

Conformations and free energy landscapes of polyproline peptides

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106(49), 20746–20751.

By: M. Moradi n, V. Babin n, C. Roland n, T. Darden & C. Sagui n

author keywords: cis-trans isomerization; left-handed helix; molecular dynamics; PPI; PPII
MeSH headings : Peptides / chemistry; Protein Conformation; Thermodynamics
TL;DR: Results show the existence of several metastable isomers and therefore provide a complementary view to experimental conclusions based on photo-induced electron transfer experiments with regard to the exist of stable heterogeneous subpopulations in PPII polyproline. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2008 journal article

Adaptively biased molecular dynamics for free energy calculations

Journal of Chemical Physics, 128(13).

By: V. Babin n, C. Roland n & C. Sagui n

TL;DR: The workings of the ABMD method are illustrated via a study of the folding of the Ace-GGPGGG-Nme peptide in a gaseous and solvated environment. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: NC State University Libraries
Added: August 6, 2018

2008 journal article

Amino acid adsorption on the Si(100) surface: The case of glycine

JOURNAL OF PHYSICAL CHEMISTRY C, 112(7), 2640–2648.

By: X. Luo n, G. Qian n, C. Sagui n & C. Roland n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2008 journal article

Structural determination of large molecules through the reassembly of optimized fragments

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 27(3), 364–375.

By: J. Lee n, Y. Lee & C. Roland*

author keywords: Divide and conquer; Geometry optimization; Ab initio; FORM
MeSH headings : Alanine / chemistry; Algorithms; Alkanes / chemistry; Models, Molecular; Organic Chemicals / chemistry; Particle Size
TL;DR: It is found that FORM can predict the structure of these molecules with an acceptable accuracy, all at a computational cost that is 2-11 times less than conventional quantum mechanical methods at the Hartree-Fock (HF), density functional theory (DFT) and MP2 level of accuracy. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2007 journal article

Ab initio simulations of H-2 in Li-doped carbon nanotube systems

Journal of Physics. Condensed Matter, 19(8).

By: A. Sabir, W. Lu, C. Roland & J. Bernholc 

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Ab initio simulations of H2 in Li-doped carbon nanotube systems

Journal of Physics: Condensed Matter, 19(8), 086226.

By: A. Sabir  n, W. Lu n, C. Roland n & J. Bernholc n 

Source: Crossref
Added: March 8, 2020

2007 journal article

Theoretical investigation of the interaction of glycine with diamond C(100) and C(111) (2x1) surfaces

JOURNAL OF PHYSICAL CHEMISTRY C, 111(34), 12760–12767.

By: K. Odbadrakh n, X. Luo  n, J. Lee n, C. Sagui n & C. Roland n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Ab initio band bending, metal-induced gap states, and Schottky barriers of a carbon and a boron nitride nanotube device

PHYSICAL REVIEW B, 73(23).

By: K. Odbadrakh n, P. Pomorski n & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2006 journal article

Deprotonation of solvated formic acid: Car-Parrinello and metadynamics simulations

JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 2325–2331.

By: J. Lee n, E. Asciutto n, V. Babin n, C. Sagui n, T. Darden n & C. Roland n

MeSH headings : Computational Biology; Computer Simulation; Formates / chemistry; Hydrogen / chemistry; Models, Molecular; Oxygen / chemistry; Protons; Solvents / chemistry; Thermodynamics; Time Factors
TL;DR: The microscopics of deprotonation and reprotonation of formic acid reveal the key role played by nearby water molecules in catalyzing the reactions, and reveal barriers similar to that obtained with the constrained free-energy calculation. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2006 journal article

The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections

JOURNAL OF CHEMICAL PHYSICS, 125(20).

By: V. Babin n, C. Roland n, T. Darden* & C. Sagui n

MeSH headings : Algorithms; Computer Simulation; Energy Transfer; Kinetics; Models, Chemical; Models, Molecular; Peptides / chemistry; Protein Conformation
TL;DR: It is shown that the accuracy of the free energy landscape calculated with the metadynamics method may be considerably improved when combined with umbrella sampling techniques, and is to be distributed in the next scheduled release of the code. (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2005 journal article

New and exotic self-organized patterns for modulated nanoscale systems

NANO LETTERS, 5(2), 389–395.

By: C. Sagui n, E. Asciutto n & C. Roland n

MeSH headings : Computer Simulation; Crystallization / methods; Models, Chemical; Models, Molecular; Molecular Conformation; Nanostructures / analysis; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Phase Transition
TL;DR: This work has generated a variety of new and exotic patterns, which represent either metastable or glassy states of modulated systems, as a compromise between the required equilibrium modulation period and the strain resulting from topologically constrained trajectories in phase space that effectively preclude the equilibrium configuration. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Quantum simulations of the structure and binding of glycopeptide antibiotic aglycons to cell wall analogues

JOURNAL OF PHYSICAL CHEMISTRY B, 109(43), 20588–20596.

By: J. Lee n, C. Sagui n & C. Roland n

MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / metabolism; Binding Sites; Cell Wall / metabolism; Computer Simulation; Dipeptides; Drug Resistance, Bacterial; Glycopeptides / chemistry; Glycopeptides / metabolism; Models, Molecular; Protein Conformation; Quantum Theory; Staphylococcus aureus / drug effects; Vancomycin / chemistry; Vancomycin / pharmacology
TL;DR: An extensive first principles investigation of the binding of vancomycin, avoparcin, teicoplanin, and ristocetin aglycons with dipetides with Dipetides, in liquid as well as gas phase finds the order of Gly and d-Ala binding is reversed in solution. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2005 journal article

Self-assembled patterns and strain-induced instabilities for modulated systems

PHYSICAL REVIEW E, 72(2).

By: E. Asciutto n, C. Roland n & C. Sagui n

TL;DR: The domains and instabilities that form in modulated systems are analyzed, and it is shown that a large variety of patterns--based on long-lived metastable or glassy states--may be formed as a compromise between the required equilibrium modulation period and the strain present in the system. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

JOURNAL OF CHEMICAL PHYSICS, 120(9), 4530–4544.

By: C. Sagui n, P. Pomorski n, T. Darden* & C. Roland n

MeSH headings : Algorithms; Biopolymers / chemistry; Computer Simulation; Electrochemistry / methods; Models, Chemical; Models, Molecular; Static Electricity
TL;DR: Tests on isolated molecules and water dimers, show that the molecular electrostatic potentials generated by such a Wannier-function based approach are in excellent agreement with the density functional-based calculations. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Capacitance, induced charges, and bound states of biased carbon nanotube systems

PHYSICAL REVIEW B, 69(11).

By: P. Pomorski  n, L. Pastewka  n, C. Roland n, H. Guo * & J. Wang*

Source: Web Of Science
Added: August 6, 2018

2004 journal article

First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(27), 8384–8385.

By: J. Lee n, C. Sagui n & C. Roland n

MeSH headings : Alanine / analogs & derivatives; Alanine / metabolism; Anti-Bacterial Agents / metabolism; Anti-Bacterial Agents / pharmacology; Bacteria / drug effects; Bacteria / metabolism; Cell Wall / drug effects; Cell Wall / metabolism; Dipeptides / metabolism; Kinetics; Lactates / metabolism; Teicoplanin / metabolism; Teicoplanin / pharmacology; Thermodynamics; Vancomycin / metabolism; Vancomycin / pharmacology
TL;DR: An extensive first principles investigation of the binding of vancomycin and teicoplanin with d-Ala-d-Lac (characteristic of VREs and non-VREs) was found to be stronger by about 3-5 kcal/mol and due primarily to the oxygen-oxygen lone-pair repulsion characteristic of the antibiotic/d-AlA-d.Lac complex. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2004 journal article

Quantum transport through short semiconducting nanotubes: A complex band structure analysis

PHYSICAL REVIEW B, 70(11).

By: P. Pomorski n, C. Roland n & H. Guo *

Source: Web Of Science
Added: August 6, 2018

2003 journal article

First-principles investigation of carbon nanotube capacitance

PHYSICAL REVIEW B, 67(16).

By: P. Pomorski  n, C. Roland n, H. Guo * & J. Wang*

Source: Web Of Science
Added: August 6, 2018

2002 journal article

Ab initio investigations of lithium diffusion in carbon nanotube systems

PHYSICAL REVIEW LETTERS, 88(7).

By: V. Meunier n, J. Kephart n, C. Roland n & J. Bernholc n 

TL;DR: Simulation results suggest that "damaging" nanotube ropes by either chemical or mechanical means will yield superior material for electrochemical storage. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Charge transport through small silicon clusters

PHYSICAL REVIEW B, 66(3).

By: C. Roland n, V. Meunier n, B. Larade* & H. Guo *

Source: Web Of Science
Added: August 6, 2018

2002 journal article

Electronic and field emission properties of boron nitride/carbon nanotube superlattices

APPLIED PHYSICS LETTERS, 81(1), 46–48.

By: V. Meunier n, C. Roland n, J. Bernholc n  & M. Nardelli n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 review

Mechanical and electrical properties of nanotubes

[Review of ]. ANNUAL REVIEW OF MATERIALS RESEARCH, 32(2002), 347-+.

By: J. Bernholc n , D. Brenner n, M. Nardelli n, V. Meunier n & C. Roland n

author keywords: composites; deformation; STM images; STS spectra
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 journal article

Carbon nanotube parametric electron pump: A molecular device

PHYSICAL REVIEW B, 64(11).

By: Y. Wei, J. Wang, H. Guo * & C. Roland n

UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2001 journal article

Carbon nanotubes in the Coulomb blockade regime

PHYSICAL REVIEW B, 63(24).

By: H. Mehrez*, H. Guo *, J. Wang * & C. Roland n

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

2001 journal article

Liquid-crystal phases of capped carbon nanotubes

PHYSICAL REVIEW B, 63(8).

By: A. Somoza *, C. Sagui n & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2001 journal article

Resonant Andreev reflections in superconductor-carbon-nanotube devices

PHYSICAL REVIEW B, 63(19).

By: Y. Wei *, J. Wang *, H. Guo *, H. Mehrez* & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2001 journal article

Resonant transmission through finite-sized carbon nanotubes

PHYSICAL REVIEW B, 63(15).

By: D. Orlikowski n, H. Mehrez*, J. Taylor*, H. Guo *, J. Wang * & C. Roland n

Source: Web Of Science
Added: August 6, 2018

2001 journal article

Structural and electronic properties of carbon nanotube tapers

PHYSICAL REVIEW B, 64(19).

By: V. Meunier n, M. Nardelli n, C. Roland n & J. Bernholc n 

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2001 journal article

Sub-Doppler magneto-optical trap for calcium

PHYSICAL REVIEW A, 65(4).

By: J. Grunert & A. Hemmerich

Source: Web Of Science
Added: August 6, 2018

2000 journal article

Carbon nanotube based magnetic tunnel junctions

PHYSICAL REVIEW LETTERS, 84(12), 2682–2685.

By: H. Mehrez*, J. Taylor*, H. Guo *, J. Wang * & C. Roland n

TL;DR: Spin-coherent quantum transport in carbon nanotube magnetic tunnel junctions is investigated theoretically and a spin-valve effect is found for metallic, armchair tubes, with a magnetoconductance ratio ranging up to 20%. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2000 journal article

Dynamic conductance of carbon nanotubes

PHYSICAL REVIEW LETTERS, 84(13), 2921–2924.

By: C. Roland n, M. Nardelli n, J. Wang * & H. Guo *

TL;DR: The dynamic conductance of carbon nanotubes was investigated using the nonequilibrium Green's function formalism within the context of a tight-binding model and the important role of photon-assisted transport through nanot tubes is revealed and its implications for experiments discussed. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2000 journal article

Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 217(1), 685–701.

By: J. Bernholc n , E. Briggs n, C. Bungaro n, M. Nardelli n, J. Fattebert n, K. Rapcewicz n, C. Roland n, W. Schmidt n, Q. Zhao n

UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Mechanical properties, defects and electronic behavior of carbon nanotubes

CARBON, 38(11-12), 1703–1711.

By: M. Nardelli n, J. Fattebert n, D. Orlikowski n, C. Roland n, Q. Zhao n & J. Bernholc n 

author keywords: carbon nanotubes; mechanical properties, electronic properties
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Theoretical STM signatures and transport properties of native defects in carbon nanotubes

PHYSICAL REVIEW B, 61(20), 14194–14203.

By: D. Orlikowski n, M. Nardelli n, J. Bernholc n  & C. Roland n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 article

Theoretical investigations of carbon nanotube growth

MOLECULAR SIMULATION, Vol. 25, pp. 1–12.

By: C. Roland n, J. Bernholc n , C. Brabec n, M. Nardelli n & A. Maiti *

author keywords: carbon nanotubes; large-scale molecular dynamics; kinetic Monte Carlo
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2000 journal article

Theoretical investigations of quantum transport through carbon nanotube devices

Surface Review and Letters, 7(5-6), 637–642.

By: C. Roland n, M. Nardelli, H. Guo, H. Mehrez, J. Taylor, J. Wang, Y. Wei

Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Two- and three-dimensional simulations of the phase separation of elastically coherent binary alloys subject to external stresses

PHYSICAL REVIEW B, 62(5), 3160–3168.

By: D. Orlikowski n, C. Sagui  n, A. Somoza * & C. Roland n

Source: Web Of Science
Added: August 6, 2018

1999 journal article

Ad-dimers on strained carbon nanotubes: A new route for quantum dot formation?

PHYSICAL REVIEW LETTERS, 83(20), 4132–4135.

By: D. Orlikowski n, M. Nardelli n, J. Bernholc n  & C. Roland n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1999 journal article

Large-scale simulations of phase separation of elastically coherent binary alloy systems

PHYSICAL REVIEW B, 59(13), 8646–8659.

By: D. Orlikowski n, C. Sagui  n, A. Somoza * & C. Roland n

Source: Web Of Science
Added: August 6, 2018

1998 journal article

Lip-lip interactions and the growth of multiwalled carbon nanotubes

Physical Review Letters, 80(2), 313–316.

By: M. Nardelli n, C. Brabec n, A. Maiti, C. Roland n & J. Bernholc n 

Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

1998 journal article

Theoretical bounds for multiwalled carbon nanotube growth

CHEMICAL PHYSICS LETTERS, 296(5-6), 471–476.

By: M. Nardelli n, C. Roland n & J. Bernholc n 

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1998 journal article

Theory of growth and mechanical properties of nanotubes

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 67(1), 39–46.

By: J. Bernholc n , C. Brabec n, M. Nardelli n, A. Maiti *, C. Roland n & B. Yakobson n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1998 journal article

Thin film deposition: fundamentals and modeling

COMPUTATIONAL MATERIALS SCIENCE, 12(4), 354–380.

By: G. Gilmer, H. Huang* & C. Roland n

Source: Web Of Science
Added: August 6, 2018

1998 journal article

Three-dimensional simulations of Ostwald ripening with elastic effects

PHYSICAL REVIEW E, 58(4), R4092–R4095.

By: C. Sagui  n, D. Orlikowski n, A. Somoza * & C. Roland n

Source: Web Of Science
Added: August 6, 2018

1997 journal article

Control of Si(100) sublimation with dopants

PHYSICAL REVIEW LETTERS, 78(13), 2608–2611.

By: C. Roland n, M. Wensell n, Y. Hong  n & I. Tsong n

Source: Web Of Science
Added: August 6, 2018

1997 review

Nanotubes

[Review of ]. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 2(6), 706–715.

By: J. Bernholc n , C. Roland n & B. Yakobson n

Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

1997 journal article

Real space multigrid methods for large scale electronic structure problems

International Journal of Quantum Chemistry, 65(5), 531–543.

By: J. Bernholc n , E. Briggs n, D. Sullivan n, C. Brabec n, M. Nardelli n, K. Rapcewicz n, C. Roland n, M. Wensell n

TL;DR: The development and applications of a new electronic structure method that uses a real-space grid as a basis and new compact discretization schemes in real space for systems with cubic, orthorhombic, and hexagonal symmetry are described. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

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