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

Molecular and Statistical Mechanics

                                          1  2  3  4   next >        View All
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
Rongfeng Zou, Xueying Wang, Shu Li, H. C. Stephen Chan, Horst Vogel, Shuguang Yuan
Published Online: Jul 26 2021
DOI:10.1002/wcms.1565

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent progress on multiscale modeling of electrochemistry

Advanced Review
Xiao‐Hui Yang, Yong‐Bin Zhuang, Jia‐Xin Zhu, Jia‐Bo Le, Jun Cheng
Published Online: Jun 23 2021
DOI:10.1002/wcms.1559

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantitative predictions from molecular simulations using explicit or implicit interactions

Advanced Review
David Spoel, Jin Zhang, Haiyang Zhang
Published Online: Jun 22 2021
DOI:10.1002/wcms.1560

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
Structure based virtual screening: Fast and slow

Advanced Review
Alejandro Varela‐Rial, Maciej Majewski, Gianni De Fabritiis
Published Online: May 16 2021
DOI:10.1002/wcms.1544

Abstract Full article on Wiley Online Library:   HTML | PDF
Dielectric continuum methods for quantum chemistry

Advanced Review
John M. Herbert
Published Online: Mar 23 2021
DOI:10.1002/wcms.1519

Abstract Full article on Wiley Online Library:   HTML | PDF
Gaussian accelerated molecular dynamics: Principles and applications

Advanced Review
Jinan Wang, Pablo R. Arantes, Apurba Bhattarai, Rohaine V. Hsu, Shristi Pawnikar, Yu‐ming M. Huang, Giulia Palermo, Yinglong Miao
Published Online: Mar 02 2021
DOI:10.1002/wcms.1521

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
Modeling molecular kinetics with Milestoning

Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 17 2020
DOI:10.1002/wcms.1512

Abstract Full article on Wiley Online Library:   HTML | PDF
The challenge of predicting distal active site mutations in computational enzyme design

Advanced Review
Sílvia Osuna
Published Online: Aug 25 2020
DOI:10.1002/wcms.1502

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles dynamics of photoexcited molecules and materials towards a quantum description

Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
Published Online: Jul 20 2020
DOI:10.1002/wcms.1492

Abstract Full article on Wiley Online Library:   HTML | PDF
Structural prediction of protein interactions and docking using conservation and coevolution

Advanced Review
Raphael Guerois, Chloé Quignot, Jessica Andreani
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
Ligand binding free energy and kinetics calculation in 2020

Advanced Review
Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455

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
Surviving the deluge of biosimulation data

Advanced Review
Adam Hospital, Federica Battistini, Robert Soliva, Josep Lluis Gelpí, Modesto Orozco
Published Online: Nov 21 2019
DOI:10.1002/wcms.1449

Abstract Full article on Wiley Online Library:   HTML | PDF
A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure

Advanced Review
Luca Fiorillo, Simona Bianco, Andrea Esposito, Mattia Conte, Renato Sciarretta, Francesco Musella, Andrea M. Chiariello
Published Online: Nov 16 2019
DOI:10.1002/wcms.1454

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
Classical molecular dynamics on graphics processing unit architectures

Overview
Ádám Jász, Ádám Rák, István Ladjánszki, György Cserey
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid discrete‐continuum solvation methods

Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440

Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Jiabo Xu, Xin Bai, Jing Qiu, Linjun Wang
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

Abstract Full article on Wiley Online Library:   HTML | PDF
                                          1  2  3  4   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