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WIREs Comput Mol Sci
Impact Factor: 8.127

Molecular and Statistical Mechanics

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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 22 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
Till Siebenmorgen, Martin Zacharias
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
György Cserey, István Ladjánszki, Ádám Rák, Ádám Jász
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
Josefredo R. Pliego, Jose M. Riveros
Published Online: Aug 05 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
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
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
Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang, Jin Zhao
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
Rationalization of stereoselectivity in enzyme reactions

Advanced Review
H. C. Stephen Chan, Lu Pan, Yi Li, Shuguang Yuan
Published Online: Dec 05 2018
DOI:10.1002/wcms.1403

Abstract Full article on Wiley Online Library:   HTML | PDF
Glutamine synthetase structure‐catalysis relationship—Recent advances and applications

Overview
Pedro Manuel Azevedo Alexandrino Fernandes, Maria João Ribeiro Nunes Ramos, Cátia Daniela dos Santos Moreira
Published Online: Nov 22 2018
DOI:10.1002/wcms.1399

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics simulations of macromolecular crystals

Advanced Review
David S. Cerutti, David A. Case
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploring high‐dimensional free energy landscapes of chemical reactions

Focus Article
Shalini Awasthi, Nisanth N. Nair
Published Online: Nov 16 2018
DOI:10.1002/wcms.1398

Abstract Full article on Wiley Online Library:   HTML | PDF
Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies

Overview
Rita C. Guedes, Helena F. Florindo, Ronit Satchi‐Fainaro, Anna Scomparin, Rita C. Acúrcio
Published Online: Oct 29 2018
DOI:10.1002/wcms.1397

Abstract Full article on Wiley Online Library:   HTML | PDF
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Overview
Marc W. van der Kamp, Mark S. P. Sansom, Edina Rosta, Adrian J. Mulholland, Julien Michel, Charles A. Laughton, Antonija Kuzmanic, Syma Khalid, Richard H. Henchman, Sarah A. Harris, Jonathan W. Essex, Marc A. Dämgen, Philip C. Biggin, David J. Huggins
Published Online: Sep 27 2018
DOI:10.1002/wcms.1393

Abstract Full article on Wiley Online Library:   HTML | PDF
Perspective on computational simulations of glycosaminoglycans

Overview
Umesh R. Desai, Nehru Viji Sankaranarayanan, Balaji Nagarajan
Published Online: Sep 10 2018
DOI:10.1002/wcms.1388

Abstract Full article on Wiley Online Library:   HTML | PDF
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes

Advanced Review
Matthias Heyden
Published Online: Aug 30 2018
DOI:10.1002/wcms.1390

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
On flexible force fields for metal–organic frameworks: Recent developments and future prospects

Advanced Review
Jurn Heinen, David Dubbeldam
Published Online: Mar 25 2018
DOI:10.1002/wcms.1363

Abstract Full article on Wiley Online Library:   HTML | PDF
Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment

Advanced Review
Shayon Bhattacharya, Liang Xu, Damien Thompson
Published Online: Feb 13 2018
DOI:10.1002/wcms.1359

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular simulations in drug delivery: Opportunities and challenges

Advanced Review
Ratna S. Katiyar, Prateek K. Jha
Published Online: Feb 01 2018
DOI:10.1002/wcms.1358

Abstract Full article on Wiley Online Library:   HTML | PDF
Advanced models for water simulations

Advanced Review
Omar Demerdash, Lee‐Ping Wang, Teresa Head‐Gordon
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Advanced Review
Akarsh Verma, Avinash Parashar, M. Packirisamy
Published Online: Nov 13 2017
DOI:10.1002/wcms.1346

Abstract Full article on Wiley Online Library:   HTML | PDF
Water models for biomolecular simulations

Advanced Review
Saeed Izadi, Alexey V. Onufriev
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347

Abstract Full article on Wiley Online Library:   HTML | PDF
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