Christopher M Roland

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.

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

JOURNAL OF MOLECULAR BIOLOGY, 435(10).

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.

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.

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.

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.

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

BIO-PROTOCOL, 11(18).

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.

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.

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

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

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

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

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.

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.

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.

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

BIOPHYSICAL JOURNAL, 113(1), 19–36.

Amyloid Properties of Asparagine and Glutamine in Prion-like Proteins

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

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

JOURNAL OF CHEMICAL PHYSICS, 144(14).

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

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

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

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

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

Biophysical Journal, 110(3), 407a.

Structural Determinants of Polyqlutamine Protofibrils and Crystallites

Biophysical Journal, 110(3), 215a.

Calculating transition and reaction rates with nonequilibrium work measurements

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

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

JOURNAL OF CHEMICAL PHYSICS, 143(15).

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

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

Structural Determinants of Polyglutamine Protofibrils and Crystallites

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

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

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

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

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

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.

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

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

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.

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

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

Calculating relative transition rates with driven nonequilibrium simulations

CHEMICAL PHYSICS LETTERS, 518, 109–113.

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

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

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

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

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

JOURNAL OF CHEMICAL PHYSICS, 133(12).

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

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

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

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

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.

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.

Adaptively biased molecular dynamics for free energy calculations

Journal of Chemical Physics, 128(13).

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

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

Structural determination of large molecules through the reassembly of optimized fragments

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

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

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

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

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

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.

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).

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

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

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

JOURNAL OF CHEMICAL PHYSICS, 125(20).

New and exotic self-organized patterns for modulated nanoscale systems

NANO LETTERS, 5(2), 389–395.

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

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

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

PHYSICAL REVIEW E, 72(2).

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

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

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

PHYSICAL REVIEW B, 69(11).

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

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

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

PHYSICAL REVIEW B, 70(11).

First-principles investigation of carbon nanotube capacitance

PHYSICAL REVIEW B, 67(16).

Ab initio investigations of lithium diffusion in carbon nanotube systems

PHYSICAL REVIEW LETTERS, 88(7).

Charge transport through small silicon clusters

PHYSICAL REVIEW B, 66(3).

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

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

Mechanical and electrical properties of nanotubes

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

Sub-Doppler magneto-optical trap for calcium

PHYSICAL REVIEW A, 65(4).

Carbon nanotube parametric electron pump: A molecular device

PHYSICAL REVIEW B, 64(11).

Carbon nanotubes in the Coulomb blockade regime

PHYSICAL REVIEW B, 63(24).

Liquid-crystal phases of capped carbon nanotubes

PHYSICAL REVIEW B, 63(8).

Resonant Andreev reflections in superconductor-carbon-nanotube devices

PHYSICAL REVIEW B, 63(19).

Resonant transmission through finite-sized carbon nanotubes

PHYSICAL REVIEW B, 63(15).

Structural and electronic properties of carbon nanotube tapers

PHYSICAL REVIEW B, 64(19).

Carbon nanotube based magnetic tunnel junctions

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

Dynamic conductance of carbon nanotubes

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

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.

Mechanical properties, defects and electronic behavior of carbon nanotubes

CARBON, 38(11-12), 1703–1711.

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

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

Theoretical investigations of carbon nanotube growth

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

Theoretical investigations of quantum transport through carbon nanotube devices

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

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.

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

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

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

PHYSICAL REVIEW B, 59(13), 8646–8659.

Lip-lip interactions and the growth of multiwalled carbon nanotubes

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

Theoretical bounds for multiwalled carbon nanotube growth

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

Theory of growth and mechanical properties of nanotubes

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

Thin film deposition: fundamentals and modeling

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

Three-dimensional simulations of Ostwald ripening with elastic effects

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

Control of Si(100) sublimation with dopants

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

Nanotubes

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

Real space multigrid methods for large scale electronic structure problems

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