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WIREs Comput Mol Sci
Impact Factor: 25.113

Molecular Dynamics and Monte-Carlo Methods

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

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
Surviving the deluge of biosimulation data

Advanced Review
Robert Soliva, Josep Lluis Gelpí, Modesto Orozco, Federica Battistini, Adam Hospital
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
Andrea M. Chiariello, Francesco Musella, Renato Sciarretta, Mattia Conte, Andrea Esposito, Simona Bianco, Luca Fiorillo
Published Online: Nov 16 2019
DOI:10.1002/wcms.1454

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
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
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
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
Rationalization of stereoselectivity in enzyme reactions

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

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

Overview
Rita C. Acúrcio, Anna Scomparin, Ronit Satchi‐Fainaro, Helena F. Florindo, Rita C. Guedes
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
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
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
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Advanced Review
M. Packirisamy, Avinash Parashar, Akarsh Verma
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
Protein design: from computer models to artificial intelligence

Advanced Review
Antonella Paladino, Filippo Marchetti, Silvia Rinaldi, Giorgio Colombo
Published Online: May 24 2017
DOI:10.1002/wcms.1318

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational protein structure refinement: almost there, yet still so far to go

Advanced Review
Michael Feig
Published Online: Mar 28 2017
DOI:10.1002/wcms.1307

Abstract Full article on Wiley Online Library:   HTML | PDF
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