Molecular and Statistical Mechanics

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 13 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 18 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 21 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
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

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

Abstract Full article on Wiley Online Library: HTML | PDF

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

Abstract Full article on Wiley Online Library: HTML | PDF

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

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

Refine by:

Topic

Article Type

Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials

Modeling molecular kinetics with Milestoning

The challenge of predicting distal active site mutations in computational enzyme design

First‐principles dynamics of photoexcited molecules and materials towards a quantum description

Structural prediction of protein interactions and docking using conservation and coevolution

P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization

Next generation 3D pharmacophore modeling

Generalized Kohn‐Sham energy decomposition analysis and its applications

Ligand binding free energy and kinetics calculation in 2020

Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Recent developments in symmetry‐adapted perturbation theory

Surviving the deluge of biosimulation data

A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure

Computational prediction of protein–protein binding affinities

Classical molecular dynamics on graphics processing unit architectures

Hybrid discrete‐continuum solvation methods

Surface hopping methods for nonadiabatic dynamics in extended systems

Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?

Rationalization of stereoselectivity in enzyme reactions

Glutamine synthetase structure‐catalysis relationship—Recent advances and applications

Molecular dynamics simulations of macromolecular crystals

Exploring high‐dimensional free energy landscapes of chemical reactions

Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies

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