Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

Molecular Interactions

                                          1  2   next >        View All
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Learning molecular potentials with neural networks

Advanced Review
Hatice Gokcan, Olexandr Isayev
Published Online: Jul 28 2021
DOI:10.1002/wcms.1564

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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
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

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
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
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
Till Siebenmorgen, Martin Zacharias
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
Cunliang Geng, Li C. Xue, Jorge Roel‐Touris, Alexandre M. J. J. Bonvin
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
François Le Dily, François Serra, Marc A. Marti‐Renom
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
Filip Stefaniak, Ewa I. Chudyk, Michael Bodkin, Wayne K. Dawson, Janusz M. Bujnicki
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
                                          1  2   next >        View All

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts