Metadynamics
Advanced Review
Michele Parrinello, Massimiliano Bonomi, Alessandro Barducci
Published Online: Feb 18 2011
DOI:10.1002/wcms.31
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Free Energy Methods
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Free Energy Methods
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
P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization
Overview
Vigneshwaran Namasivayam, Christa E. Müller, Alexander Neumann
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464
Ligand binding free energy and kinetics calculation in 2020
Advanced Review
Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455
Computational prediction of protein–protein binding affinities
Advanced Review
Martin Zacharias, Till Siebenmorgen
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448
Hybrid discrete‐continuum solvation methods
Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440
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
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
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
Interaction entropy for computational alanine scanning in protein–protein binding
Overview
Linqiong Qiu, Yuna Yan, Zhaoxi Sun, Jianing Song, John Z.H. Zhang
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
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
Frontiers in free‐energy calculations of biological systems
Advanced Review
Christophe Chipot
Published Online: Jun 06 2013
DOI:10.1002/wcms.1157
Coarse‐grained models of water
Overview
Sergio Pantano, Matías R. Machado, Leonardo Darré
Published Online: Jun 06 2012
DOI:10.1002/wcms.1097
The COSMO and COSMO‐RS solvation models
Advanced Review
Andreas Klamt
Published Online: Apr 28 2011
DOI:10.1002/wcms.56