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WIREs Comput Mol Sci
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Molecular Interactions

Structural prediction of protein interactions and docking using conservation and coevolution

Advanced Review
Jessica Andreani, Chloé Quignot, Raphael Guerois
Published Online: May 02 2020
DOI:10.1002/wcms.1470

Abstract Full article on Wiley Online Library:   HTML | PDF
P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization

Overview
Alexander Neumann, Christa E. Müller, Vigneshwaran Namasivayam
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464

Abstract Full article on Wiley Online Library:   HTML | PDF
Next generation 3D pharmacophore modeling

Advanced Review
Gerhard Wolber, Marcel Bermudez, David Machalz, Szymon Pach, Trung Ngoc Nguyen, Lihua Deng, Theresa Noonan, Dora Šribar, David Schaller
Published Online: Feb 26 2020
DOI:10.1002/wcms.1468

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Peifeng Su, Zhen Tang, Wei Wu
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

Abstract Full article on Wiley Online Library:   HTML | PDF
Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Shubin Liu, Dongbo Zhao, Bin Wang, Chunying Rong
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments in symmetry‐adapted perturbation theory

Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational prediction of protein–protein binding affinities

Advanced Review
Martin Zacharias, Till Siebenmorgen
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?

Advanced Review
Alexandre M. J. J. Bonvin, Jorge Roel‐Touris, Li C. Xue, Cunliang Geng
Published Online: Jan 15 2019
DOI:10.1002/wcms.1410

Abstract Full article on Wiley Online Library:   HTML | PDF
Reactive molecular dynamics: From small molecules to proteins

Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386

Abstract Full article on Wiley Online Library:   HTML | PDF
Advanced models for water simulations

Advanced Review
Teresa Head‐Gordon, Lee‐Ping Wang, Omar Demerdash
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355

Abstract Full article on Wiley Online Library:   HTML | PDF
3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?

Advanced Review
Marc A. Marti‐Renom, François Serra, François Le Dily
Published Online: Apr 10 2017
DOI:10.1002/wcms.1308

Abstract Full article on Wiley Online Library:   HTML | PDF
What can molecular simulation do for global warming?

Advanced Review
De‐en Jiang, Sheng Dai, Ziqi Tian
Published Online: Jan 21 2016
DOI:10.1002/wcms.1241

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling of ribonucleic acid–ligand interactions

Advanced Review
Janusz M. Bujnicki, Wayne K. Dawson, Michael Bodkin, Ewa I. Chudyk, Filip Stefaniak
Published Online: Sep 14 2015
DOI:10.1002/wcms.1226

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?

Advanced Review
Christin Rakers, Marcel Bermudez, Bettina G. Keller, Jérémie Mortier, Gerhard Wolber
Published Online: Jul 27 2015
DOI:10.1002/wcms.1222

Abstract Full article on Wiley Online Library:   HTML | PDF
Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Overview
Timothy Clark, Peter Politzer, Jane S. Murray
Published Online: Dec 01 2014
DOI:10.1002/wcms.1210

Abstract Full article on Wiley Online Library:   HTML | PDF
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

Advanced Review
Georg Jansen
Published Online: Aug 22 2013
DOI:10.1002/wcms.1164

Abstract Full article on Wiley Online Library:   HTML | PDF
The description of electronic processes inside proteins from Car–Parrinello molecular dynamics: chemical transformations

Overview
Carme Rovira
Published Online: May 03 2013
DOI:10.1002/wcms.1153

Abstract Full article on Wiley Online Library:   HTML | PDF
Proteins in the gas phase

Advanced Review
Tim Meyer, Valérie Gabelica, Helmut Grubmüller, Modesto Orozco
Published Online: Nov 29 2012
DOI:10.1002/wcms.1130

Abstract Full article on Wiley Online Library:   HTML | PDF
Selected features of the polarizable continuum model for the representation of solvation

Advanced Review
Jacopo Tomasi
Published Online: Jun 03 2011
DOI:10.1002/wcms.54

Abstract Full article on Wiley Online Library:   HTML | PDF
Cation–π and anion–π interactions

Advanced Review
Antonio Frontera, David Quiñonero, Pere M. Deyà
Published Online: Apr 11 2011
DOI:10.1002/wcms.14

Abstract Full article on Wiley Online Library:   HTML | PDF

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