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
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Molecular Interactions
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Molecular Interactions
Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials
Focus Article
Jorge Nochebuena, Sehr Naseem‐Khan, G. Andrés Cisneros
Published Online: Jan 12 2021
DOI:10.1002/wcms.1515
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
P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization
Overview
Vigneshwaran Namasivayam, Christa E. Müller, Alexander Neumann
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464
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
Generalized Kohn‐Sham energy decomposition analysis and its applications
Advanced Review
Wei Wu, Zhen Tang, Peifeng Su
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460
Information‐theoretic approach in density functional theory and its recent applications to chemical problems
Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461
Recent developments in symmetry‐adapted perturbation theory
Advanced Review
Konrad Patkowski
Published Online: Nov 28 2019
DOI:10.1002/wcms.1452
Computational prediction of protein–protein binding affinities
Advanced Review
Martin Zacharias, Till Siebenmorgen
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?
Advanced Review
Cunliang Geng, Li C. Xue, Jorge Roel‐Touris, Alexandre M. J. J. Bonvin
Published Online: Jan 15 2019
DOI:10.1002/wcms.1410
Reactive molecular dynamics: From small molecules to proteins
Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386
Advanced models for water simulations
Advanced Review
Omar Demerdash, Lee‐Ping Wang, Teresa Head‐Gordon
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355
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
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
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
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
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
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
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
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
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