Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 16

Results: 20

Flexible fitting to cryo-EM density map using ensemble molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1447, doi. 10.1002/jcc.24785

By:

Miyashita, Osamu;
Kobayashi, Chigusa;
Mori, Takaharu;
Sugita, Yuji;
Tama, Florence

Publication type:

Article

A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1389, doi. 10.1002/jcc.24789

By:

Kumar Sinha, Sudipta;
Mehta, Mohit;
Patel, Sandeep

Publication type:

Article

A QM/MM study of the nature of the entatic state in plastocyanin.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1431, doi. 10.1002/jcc.24666

By:

Hurd, Catherine A.;
Besley, Nicholas A.;
Robinson, David

Publication type:

Article

Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1332, doi. 10.1002/jcc.24734

By:

Lee, Kuo Hao;
Chen, Jianhan

Publication type:

Article

Rigidity and flexibility in the tetrasaccharide linker of proteoglycans from atomic-resolution molecular simulation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1438, doi. 10.1002/jcc.24738

By:

Ng, Cathy;
Nandha Premnath, Padmavathy;
Guvench, Olgun

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1283, doi. 10.1002/jcc.24560
Publication type:: Article

Systematic derivation of implicit solvent models for the study of polymer collapse.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1353, doi. 10.1002/jcc.24754

By:

Song, Bin;
Charest, Nathaniel;
Alexander Morriss‐Andrews, Herbert;
Molinero, Valeria;
Shea, Joan‐Emma

Publication type:

Article

Multiple program/multiple data molecular dynamics method with multiple time step integrator for large biological systems.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1410, doi. 10.1002/jcc.24511

By:

Jung, Jaewoon;
Sugita, Yuji

Publication type:

Article

Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayers.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1479, doi. 10.1002/jcc.24516

By:

Bandara, Asanga;
Panahi, Afra;
Pantelopulos, George A.;
Straub, John E.

Publication type:

Article

Cover Image, Volume 38, Issue 16.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 16, p. i, doi. 10.1002/jcc.24825
Publication type:: Article

Cover Image, Volume 38, Issue 16.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 16, p. ii, doi. 10.1002/jcc.24825
Publication type:: Article

Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1376, doi. 10.1002/jcc.24706

By:

Kearns, Fiona L.;
Hudson, Phillip S.;
Woodcock, Henry L.;
Boresch, Stefan

Publication type:

Article

In situ data analytics and indexing of protein trajectories.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1419, doi. 10.1002/jcc.24729

By:

Johnston, Travis;
Zhang, Boyu;
Liwo, Adam;
Crivelli, Silvia;
Taufer, Michela

Publication type:

Article

Computing infrared spectra of proteins using the exciton model.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1362, doi. 10.1002/jcc.24674

By:

Husseini, Fouad S.;
Robinson, David;
Hunt, Neil T.;
Parker, Anthony W.;
Hirst, Jonathan D.

Publication type:

Article

'Solvent hydrogen-bond occlusion': A new model of polar desolvation for biomolecular energetics.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1321, doi. 10.1002/jcc.24740

By:

Bazzoli, Andrea;
Karanicolas, John

Publication type:

Article

Gating energetics of a voltage-dependent K<sup>+</sup> channel pore domain.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1472, doi. 10.1002/jcc.24742

By:

Starek, Greg;
Freites, J. Alfredo;
Bernèche, Simon;
Tobias, Douglas J.

Publication type:

Article

Heterogeneous dielectric generalized Born model with a van der Waals term provides improved association energetics of membrane-embedded transmembrane helices.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1308, doi. 10.1002/jcc.24691

By:

Dutagaci, Bercem;
Sayadi, Maryam;
Feig, Michael

Publication type:

Article

Evaluation of the hybrid resolution PACE model for the study of folding, insertion, and pore formation of membrane associated peptides.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1462, doi. 10.1002/jcc.24694

By:

Ward, Michael D.;
Nangia, Shivangi;
May, Eric R.

Publication type:

Article

Deep learning for computational chemistry.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1291, doi. 10.1002/jcc.24764

By:

Goh, Garrett B.;
Hodas, Nathan O.;
Vishnu, Abhinav

Publication type:

Article

Membrane insertion of fusion peptides from Ebola and Marburg viruses studied by replica-exchange molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 16, p. 1342, doi. 10.1002/jcc.24717

By:

Olson, Mark A.;
Lee, Michael S.;
Yeh, In‐Chul

Publication type:

Article