Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 1

Results: 10

Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 56, doi. 10.1002/jcc.26078

By:

Sakae, Yoshitake;
Zhang, Bin W.;
Levy, Ronald M.;
Deng, Nanjie

Publication type:

Article

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 43, doi. 10.1002/jcc.26074

By:

Haase, Pi A. B.;
Faber, Rasmus;
Provasi, Patricio F.;
Sauer, Stephan P. A.

Publication type:

Article

Systematic Interaction Analysis of Anti‐Human Immunodeficiency Virus Type‐1 Neutralizing Antibodies with High Mannose Glycans Using Fragment Molecular Orbital and Molecular Dynamics Methods.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 31, doi. 10.1002/jcc.26073

By:

Kusumoto, Miyu;
Ueno‐Noto, Kaori;
Takano, Keiko

Publication type:

Article

TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 74, doi. 10.1002/jcc.26072

By:

Stuyver, Thijs;
Huang, Jing;
Mallick, Dibyendu;
Danovich, David;
Shaik, Sason

Publication type:

Article

Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 21, doi. 10.1002/jcc.26071

By:

Malloum, Alhadji;
Fifen, Jean J.;
Conradie, Jeanet

Publication type:

Article

Determining Optimal Coarse‐Grained Representation for Biomolecules Using Internal Cluster Validation Indexes.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 14, doi. 10.1002/jcc.26070

By:

Wu, Zhenliang;
Zhang, Yuwei;
Zhang, John Zenghui;
Xia, Kelin;
Xia, Fei

Publication type:

Article

Mechanism and Stereoselectivity of the Elementometalation Process of Activated Alkyne RCCR(RCO2Me) by Cp2TaH3.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 6, doi. 10.1002/jcc.26069

By:

Wang, Jia;
Li, Xiaoyan;
Zheng, Shijun;
Meng, Lingpeng

Publication type:

Article

Taba: A Tool to Analyze the Binding Affinity.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 69, doi. 10.1002/jcc.26048

By:

da Silva, Amauri Duarte;
Bitencourt‐Ferreira, Gabriela;
Azevedo, Walter Filgueira

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 1, p. 1, doi. 10.1002/jcc.25876
Publication type:: Article

Cover Image, Volume 41, Issue 1.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 1, p. C1, doi. 10.1002/jcc.25875
Publication type:: Article