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
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Molecular Dynamics and Monte-Carlo Methods
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Molecular Dynamics and Monte-Carlo Methods
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
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
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
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
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
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
Ligand binding free energy and kinetics calculation in 2020
Advanced Review
Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455
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
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
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
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
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
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
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
Molecular dynamics simulations of macromolecular crystals
Advanced Review
David S. Cerutti, David A. Case
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402
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
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
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
Reactive molecular dynamics: From small molecules to proteins
Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386
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
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
Water models for biomolecular simulations
Advanced Review
Saeed Izadi, Alexey V. Onufriev
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347
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
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