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David S. Cerutti, David A. Case
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402
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WIREs Comput Mol Sci
WIREs Comput Mol Sci
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Molecular and Statistical Mechanics
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John M. Herbert
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DOI:10.1002/wcms.1519
Gaussian accelerated molecular dynamics: Principles and applications
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DOI:10.1002/wcms.1521
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Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
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DOI:10.1002/wcms.1502
First‐principles dynamics of photoexcited molecules and materials towards a quantum description
Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
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DOI:10.1002/wcms.1492
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
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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
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Ligand binding free energy and kinetics calculation in 2020
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Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455
Information‐theoretic approach in density functional theory and its recent applications to chemical problems
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Shubin Liu, Dongbo Zhao, Bin Wang, Chunying Rong
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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
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
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
Computational prediction of protein–protein binding affinities
Advanced Review
Till Siebenmorgen, Martin Zacharias
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448
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
Hybrid discrete‐continuum solvation methods
Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440
Surface hopping methods for nonadiabatic dynamics in extended systems
Advanced Review
Linjun Wang, Jing Qiu, Xin Bai, Jiabo Xu
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Advanced Review
Hiromi Nakai, Yoshifumi Nishimura, Aditya W. Sakti
Published Online: May 31 2019
DOI:10.1002/wcms.1419
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
Advanced Review
Jin Zhao, Xiang Jiang, Yanan Wang, Hongli Guo, Lili Zhang, Chuanyu Zhao, Weibin Chu, Qijing Zheng
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411
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
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Rationalization of stereoselectivity in enzyme reactions
Advanced Review
H. C. Stephen Chan, Lu Pan, Yi Li, Shuguang Yuan
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Glutamine synthetase structure‐catalysis relationship—Recent advances and applications
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Cátia Daniela dos Santos Moreira, Maria João Ribeiro Nunes Ramos, Pedro Manuel Azevedo Alexandrino Fernandes
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