Polarizable force fields for molecular dynamics simulations of biomolecules
Overview
Christopher M. Baker
Published Online: Jan 26 2015
DOI:10.1002/wcms.1215
How to cite this WIREs title:
WIREs Comput Mol Sci
WIREs Comput Mol Sci
Impact Factor: 16.778
Molecular and Statistical Mechanics
Reactive molecular dynamics: From small molecules to proteins
Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386
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
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
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
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
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
Water models for biomolecular simulations
Advanced Review
Alexey V. Onufriev, Saeed Izadi
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347
Interaction entropy for computational alanine scanning in protein–protein binding
Overview
John Z.H. Zhang, Jianing Song, Zhaoxi Sun, Yuna Yan, Linqiong Qiu
Published Online: Oct 24 2017
DOI:10.1002/wcms.1342
Reaction coordinates and transition states in enzymatic catalysis
Advanced Review
Kirill Zinovjev, Iñaki Tuñón
Published Online: Sep 04 2017
DOI:10.1002/wcms.1329
Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design
Overview
Vasanthanathan Poongavanam, Vigneshwaran Namasivayam, Murugesan Vanangamudi, Hadi Al Shamaileh, Rakesh N Veedu, Jan Kihlberg, N Arul Murugan
Published Online: Aug 30 2017
DOI:10.1002/wcms.1328
Recent advances in dynamic docking for drug discovery
Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320
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
Molecular ‘time‐machines’ to unravel key biological events for drug design
Overview
Aravindhan Ganesan, Michelle L. Coote, Khaled Barakat
Published Online: May 02 2017
DOI:10.1002/wcms.1306
Accelerating physical simulations of proteins by leveraging external knowledge
Advanced Review
Ken A. Dill, Joseph A. Morrone, Alberto Perez
Published Online: Apr 19 2017
DOI:10.1002/wcms.1309
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
3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?
Advanced Review
François Le Dily, François Serra, Marc A. Marti‐Renom
Published Online: Apr 10 2017
DOI:10.1002/wcms.1308
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
Using PyMOL as a platform for computational drug design
Software Focus
Zhenquan Hu, H.C. Stephen Chan, Shuguang Yuan
Published Online: Jan 05 2017
DOI:10.1002/wcms.1298
Organic–inorganic interface simulation for new material discoveries
Overview
Sathish Kumar Ramakrishnan, Jie Zhu, Csilla Gergely
Published Online: Sep 01 2016
DOI:10.1002/wcms.1277
Adaptive quantum mechanics/molecular mechanics methods
Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255
What can molecular simulation do for global warming?
Advanced Review
De‐en Jiang, Sheng Dai, Ziqi Tian
Published Online: Jan 21 2016
DOI:10.1002/wcms.1241
Modeling of ribonucleic acid–ligand interactions
Advanced Review
Janusz M. Bujnicki, Wayne K. Dawson, Michael Bodkin, Ewa I. Chudyk, Filip Stefaniak
Published Online: Sep 14 2015
DOI:10.1002/wcms.1226
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?
Advanced Review
Christin Rakers, Marcel Bermudez, Bettina G. Keller, Jérémie Mortier, Gerhard Wolber
Published Online: Jul 27 2015
DOI:10.1002/wcms.1222
GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations
Software Focus
Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita
Published Online: May 07 2015
DOI:10.1002/wcms.1220