Christopher Roland

Works (74)

2018 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, Y. Zhang, V. Man, C. Roland & C. Sagui

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

2018 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, C. Roland & C. Sagui

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

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, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 122(16), 4491–4512.

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

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

2017 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, C. Roland & C. Sagui

Source: NC State University Libraries
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, V. Man, C. Roland & C. Sagui

Source: NC State University Libraries
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, V. Man, C. Roland & C. Sagui

Source: Crossref
Added: June 6, 2020

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, F. Pan, C. Sagui & C. Roland

Source: NC State University Libraries
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, V. Hoang Man, C. Roland & C. Sagui

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. Van-Oanh, P. Derreumaux, M. Li, C. Roland, C. Sagui, P. Nguyen

Source: NC State University Libraries
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, V. Man, C. Roland & C. Sagui

Source: Crossref
Added: February 24, 2020

2016 journal article

Structural Determinants of Polyqlutamine Protofibrils and Crystallites

Biophysical Journal, 110(3), 215a.

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

Source: Crossref
Added: February 24, 2020

2015 conference paper

Calculating transition and reaction rates with nonequilibrium work measurements

Xxvi iupap conference on computational physics (ccp2014), 640.

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

Source: NC State University Libraries
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, P. Derreumaux, M. Li, C. Roland, C. Sagui & P. Nguyen

Source: NC State University Libraries
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, P. Truong, P. Derreumaux, M. Li, C. Roland, C. Sagui, P. Nguyen

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

2015 journal article

Structural determinants of polyglutamine protofibrils and crystallites

ACS Chemical Neuroscience, 6(4), 632–645.

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

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

2015 conference paper

The adaptively biased molecular dynamics method revisited: New capabilities and an application

Xxvi iupap conference on computational physics (ccp2014), 640.

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

Source: NC State University Libraries
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, C. Sagui & C. Roland

Source: Crossref
Added: February 24, 2020

2014 article

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

Journal of Chemical Physics, Vol. 140.

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

Source: NC State University Libraries
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, C. Sagui & C. Roland

Source: Crossref
Added: February 24, 2020

2014 article

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

Journal of Chemical Physics, Vol. 140.

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

Source: NC State University Libraries
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, V. Babin, C. Sagui & C. Roland

Source: Crossref
Added: August 28, 2020

2011 journal article

Calculating relative transition rates with driven nonequilibrium simulations

Chemical Physics Letters, 518, 109–113.

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

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

2011 journal article

PPII propensity of multiple-guest amino acids in a proline-rich environment

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 115(26), 8645–8656.

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

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

2011 journal article

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

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

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

Source: Crossref
Added: August 28, 2020

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, V. Babin, C. Roland & C. Saguia

Source: NC State University Libraries
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, C. Sagui & C. Roland

Sources: NC State University Libraries, Crossref
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, J. Lee, V. Babin, C. Roland & C. Sagui

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

2009 conference paper

Adaptively biased molecular dynamics: An umbrella sampling method with a time-dependent potential

International Journal of Quantum Chemistry, 109(15), 3666–3678.

Source: NC State University Libraries
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, V. Babin, C. Roland, T. Darden & C. Sagui

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

2008 journal article

Adaptively biased molecular dynamics for free energy calculations

Journal of Chemical Physics, 128(13).

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

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, G. Qian, C. Sagui & C. Roland

Source: NC State University Libraries
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, Y. Lee & C. Roland

Source: NC State University Libraries
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

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, X. Luo, J. Lee, C. Sagui & C. Roland

Source: NC State University Libraries
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, Condensed Matter and Materials Physics, 73(23).

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

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

2006 journal article

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

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(5), 2325–2331.

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

Source: NC State University Libraries
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, C. Roland, T. Darden & C. Sagui

Source: NC State University Libraries
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, E. Asciutto & C. Roland

Source: NC State University Libraries
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, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 109(43), 20588–20596.

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

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

2005 journal article

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

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 72(2).

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

Source: NC State University Libraries
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, P. Pomorski, T. Darden & C. Roland

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

2004 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 69(11).

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

Source: NC State University Libraries
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, C. Sagui & C. Roland

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

2004 journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 70(11).

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

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

2003 journal article

First-principles investigation of carbon nanotube capacitance

Physical Review. B, Condensed Matter and Materials Physics, 67(16), 161404–161401.

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

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

2002 journal article

Ab initio I-V characteristics of short C-20 chains - art. no. 041401

Physical Review. B, Condensed Matter and Materials Physics, 6504(4), 1401-.

By: C. Roland, B. Larade, J. Taylor & H. Guo

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

2002 journal article

Ab initio investigations of lithium diffusion in carbon nanotube systems

Physical Review Letters, 88(7), 075506–075501.

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

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

2002 journal article

Charge transport through small silicon clusters

Physical Review. B, Condensed Matter and Materials Physics, 66(3), 035332–035331.

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

Source: NC State University Libraries
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, C. Roland, J. Bernholc & M. Nardelli

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

2002 journal article

Mechanical and electrical properties of nanotubes

Annual Review of Materials Research, 32(2002), 347–375.

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

2001 journal article

Carbon nanotube parametric electron pump: A molecular device -art. no. 115321

Physical Review. B, Condensed Matter and Materials Physics, 6411(11), 5321-.

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

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

2001 journal article

Carbon nanotubes in the Coulomb blockade regime - art. no.245410

Physical Review. B, Condensed Matter and Materials Physics, 6324(24), 5410.

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

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

2001 journal article

Liquid-crystal phases of capped carbon nanotubes - art. no.081403

Physical Review. B, Condensed Matter and Materials Physics, 6308(8), 1403.

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

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

2001 journal article

Resonant Andreev reflections in superconductor-carbon-nanotube devices - art. no. 195412

Physical Review. B, Condensed Matter and Materials Physics, 6319(19), 5412.

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

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

2001 journal article

Resonant transmission through finite-sized carbon nanotubes -art. no. 155412

Physical Review. B, Condensed Matter and Materials Physics, 6315(15), 5412.

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

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

2001 journal article

Structural and electronic properties of carbon nanotube tapers- art. no. 195419

Physical Review. B, Condensed Matter and Materials Physics, 6419(19), 5419-.

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

Source: NC State University Libraries
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

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

2000 journal article

Dynamic conductance of carbon nanotubes

Physical Review Letters, 84(13), 2921–2924.

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

Source: NC State University Libraries
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.

Source: 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.

Source: 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, Condensed Matter and Materials Physics, 61(20), 14194–14203.

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

2000 journal article

Theoretical investigations of carbon nanotube growth

Molecular Simulation, 25(1-2), 1–12.

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

Source: 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, 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, Condensed Matter and Materials Physics, 62(5), 3160–3168.

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

Source: NC State University Libraries
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.

Source: 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, Condensed Matter and Materials Physics, 59(13), 8646–8659.

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

Source: NC State University Libraries
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, C. Brabec, A. Maiti, C. Roland & J. Bernholc

Source: 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, C. Roland & J. Bernholc

Source: 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 (Online), 67(1), 39–46.

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

Source: 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

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

1998 journal article

Three-dimensional simulations of Ostwald ripening with elastic effects

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 58(4), R4092–4095.

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

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

1997 journal article

Control of Si(100) sublimation with dopants

Physical Review Letters, 78(13), 2608–2611.

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

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

1997 journal article

Nanotubes

Current Opinion in Solid State and Materials Science, 2(6), 706–715.

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

Source: 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.

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