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WIREs Comput Mol Sci
Impact Factor: 8.836

Free Energy Methods

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

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

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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction coordinates and transition states in enzymatic catalysis

Advanced Review
Kirill Zinovjev, Iñaki Tuñón
Published Online: Sep 04 2017
DOI:10.1002/wcms.1329

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Frontiers in free‐energy calculations of biological systems

Advanced Review
Christophe Chipot
Published Online: Jun 06 2013
DOI:10.1002/wcms.1157

Abstract Full article on Wiley Online Library:   HTML | PDF
Coarse‐grained models of water

Overview
Leonardo Darré, Matías R. Machado, Sergio Pantano
Published Online: Jun 06 2012
DOI:10.1002/wcms.1097

Abstract Full article on Wiley Online Library:   HTML | PDF
The COSMO and COSMO‐RS solvation models

Advanced Review
Andreas Klamt
Published Online: Apr 28 2011
DOI:10.1002/wcms.56

Abstract Full article on Wiley Online Library:   HTML | PDF
Metadynamics

Advanced Review
Alessandro Barducci, Massimiliano Bonomi, Michele Parrinello
Published Online: Feb 18 2011
DOI:10.1002/wcms.31

Abstract Full article on Wiley Online Library:   HTML | PDF

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