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Perspective
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Published Online: Jun 13 2017
DOI:10.1002/wcms.1320
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WIREs Comput Mol Sci
WIREs Comput Mol Sci
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Molecular and Statistical Mechanics
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Overview
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Cunliang Geng, Li C. Xue, Jorge Roel‐Touris, Alexandre M. J. J. Bonvin
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Rationalization of stereoselectivity in enzyme reactions
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Glutamine synthetase structure‐catalysis relationship—Recent advances and applications
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Cátia Daniela dos Santos Moreira, Maria João Ribeiro Nunes Ramos, Pedro Manuel Azevedo Alexandrino Fernandes
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Molecular dynamics simulations of macromolecular crystals
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Exploring high‐dimensional free energy landscapes of chemical reactions
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Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies
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Rita C. Acúrcio, Anna Scomparin, Ronit Satchi‐Fainaro, Helena F. Florindo, Rita C. Guedes
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Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
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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
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Perspective on computational simulations of glycosaminoglycans
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Balaji Nagarajan, Nehru Viji Sankaranarayanan, Umesh R. Desai
Published Online: Sep 10 2018
DOI:10.1002/wcms.1388
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes
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Matthias Heyden
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Reactive molecular dynamics: From small molecules to proteins
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Markus Meuwly
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Jurn Heinen, David Dubbeldam
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Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment
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Shayon Bhattacharya, Liang Xu, Damien Thompson
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Molecular simulations in drug delivery: Opportunities and challenges
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Ratna S. Katiyar, Prateek K. Jha
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Advanced models for water simulations
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Teresa Head‐Gordon, Lee‐Ping Wang, Omar Demerdash
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Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review
Advanced Review
M. Packirisamy, Avinash Parashar, Akarsh Verma
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Water models for biomolecular simulations
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Saeed Izadi, Alexey V. Onufriev
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Interaction entropy for computational alanine scanning in protein–protein binding
Overview
John Z.H. Zhang, Jianing Song, Zhaoxi Sun, Yuna Yan, Linqiong Qiu
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Reaction coordinates and transition states in enzymatic catalysis
Advanced Review
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Integrative approaches in HIV‐1 non‐nucleoside reverse transcriptase inhibitor design
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N Arul Murugan, Jan Kihlberg, Rakesh N Veedu, Hadi Al Shamaileh, Murugesan Vanangamudi, Vigneshwaran Namasivayam, Vasanthanathan Poongavanam
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