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
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Molecular Interactions
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Molecular Interactions
Computational studies of protein–drug binding affinity changes upon mutations in the drug target
Advanced Review
Ran Friedman
Published Online: Aug 17 2021
DOI:10.1002/wcms.1563
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents
Advanced Review
Kateryna Goloviznina, Zheng Gong, Agilio A. H. Padua
Published Online: Aug 17 2021
DOI:10.1002/wcms.1572
Featurization strategies for protein–ligand interactions and their applications in scoring function development
Advanced Review
Guoli Xiong, Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao
Published Online: Aug 03 2021
DOI:10.1002/wcms.1567
Learning molecular potentials with neural networks
Advanced Review
Hatice Gokcan, Olexandr Isayev
Published Online: Jul 28 2021
DOI:10.1002/wcms.1564
The role of metal ions in G protein‐coupled receptor signalling and drug discovery
Focus Article
Shuguang Yuan, Horst Vogel, H. C. Stephen Chan, Shu Li, Xueying Wang, Rongfeng Zou
Published Online: Jul 26 2021
DOI:10.1002/wcms.1565
Investigations of water/oxide interfaces by molecular dynamics simulations
Advanced Review
Ruiyu Wang, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Published Online: Jun 02 2021
DOI:10.1002/wcms.1537
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
Alexander Neumann, Christa E. Müller, Vigneshwaran Namasivayam
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464
Next generation 3D pharmacophore modeling
Advanced Review
David Schaller, Dora Šribar, Theresa Noonan, Lihua Deng, Trung Ngoc Nguyen, Szymon Pach, David Machalz, Marcel Bermudez, Gerhard Wolber
Published Online: Feb 26 2020
DOI:10.1002/wcms.1468
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
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
Till Siebenmorgen, Martin Zacharias
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
Teresa Head‐Gordon, Lee‐Ping Wang, Omar Demerdash
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
François Le Dily, François Serra, Marc A. Marti‐Renom
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
Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson, Janusz M. Bujnicki
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