Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 13

Results: 15

A method for predicting protein conformational pathways by using molecular dynamics simulations guided by difference distance matrices.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1139, doi. 10.1002/jcc.24296

By:

Yonezawa, Yasushige

Publication type:

Article

Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1206, doi. 10.1002/jcc.24310

By:

Sviatenko, Liudmyla K.;
Gorb, Leonid;
Hill, Frances C.;
Leszczynska, Danuta;
Leszczynski, Jerzy

Publication type:

Article

A genetic algorithm encoded with the structural information of amino acids and dipeptides for efficient conformational searches of oligopeptides.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1214, doi. 10.1002/jcc.24311

By:

Ru, Xiao;
Song, Ce;
Lin, Zijing

Publication type:

Article

Cuby: An integrative framework for computational chemistry.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1230, doi. 10.1002/jcc.24312

By:

Řezáč, Jan

Publication type:

Article

SIMPRE1.2: Considering the hyperfine and quadrupolar couplings and the nuclear spin bath decoherence.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1238, doi. 10.1002/jcc.24313

By:

Cardona‐Serra, Salvador;
Escalera‐Moreno, Luis;
Baldoví, José J.;
Gaita‐Ariño, Alejandro;
Clemente‐Juan, Juan M.;
Coronado, Eugenio

Publication type:

Article

Sequence-based prediction of protein-peptide binding sites using support vector machine.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1223, doi. 10.1002/jcc.24314

By:

Taherzadeh, Ghazaleh;
Yang, Yuedong;
Zhang, Tuo;
Liew, Alan Wee‐Chung;
Zhou, Yaoqi

Publication type:

Article

Cover Image, Volume 37, Issue 13.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 13, p. i, doi. 10.1002/jcc.24387
Publication type:: Article

Coming Soon, Volume 37, Issue 13.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1133, doi. 10.1002/jcc.24145
Publication type:: Article

Table of Contents, Volume 37, Issue 13.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1136, doi. 10.1002/jcc.24146
Publication type:: Article

Editorial Board, Volume 37, Issue 13.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1135, doi. 10.1002/jcc.24147
Publication type:: Article

Copyright, Volume 37, Issue 13.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1134, doi. 10.1002/jcc.24148
Publication type:: Article

Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1147, doi. 10.1002/jcc.24305

By:

Ginex, Tiziana;
Muñoz‐Muriedas, Jordi;
Herrero, Enric;
Gibert, Enric;
Cozzini, Pietro;
Luque, F. J.

Publication type:

Article

Combined QM( DFT)/ MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (y CD).

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1163, doi. 10.1002/jcc.24306

By:

Zhang, Xin;
Zhao, Yuan;
Yan, Honggao;
Cao, Zexing;
Mo, Yirong

Publication type:

Article

Improving B3 LYP heats of formation with three-dimensional molecular descriptors.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1175, doi. 10.1002/jcc.24308

By:

Zhou, Yuwei;
Wu, Jianming;
Xu, Xin

Publication type:

Article

Automatic molecular structure perception for the universal force field.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 13, p. 1191, doi. 10.1002/jcc.24309

By:

Artemova, Svetlana;
Jaillet, Léonard;
Redon, Stephane

Publication type:

Article