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WIREs Comput Mol Sci
Impact Factor: 14.016

Structure and Mechanism

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The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

Advanced Review
Guang‐Yue Li, Ke‐Li Han
Published Online: Nov 17 2017
DOI:10.1002/wcms.1351

Abstract Full article on Wiley Online Library:   HTML | PDF
Methods for exploring reaction space in molecular systems

Advanced Review
Amanda L. Dewyer, Alonso J. Argüelles, Paul M. Zimmerman
Published Online: Nov 16 2017
DOI:10.1002/wcms.1354

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Water models for biomolecular simulations

Advanced Review
Alexey V. Onufriev, Saeed Izadi
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347

Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis

Advanced Review
Lili Zhao, Moritz Hopffgarten, Diego M. Andrada, Gernot Frenking
Published Online: Nov 10 2017
DOI:10.1002/wcms.1345

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
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules

Advanced Review
Wei Wang, Siqin Cao, Lizhe Zhu, Xuhui Huang
Published Online: Oct 06 2017
DOI:10.1002/wcms.1343

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

Advanced Review
Andreas Klamt
Published Online: Sep 28 2017
DOI:10.1002/wcms.1338

Abstract Full article on Wiley Online Library:   HTML | PDF
P y SCF: the Python‐based simulations of chemistry framework

Software Focus
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI:10.1002/wcms.1340

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen‐rich superconductors at high pressures

Advanced Review
Hui Wang, Xue Li, Guoying Gao, Yinwei Li, Yanming Ma
Published Online: Sep 05 2017
DOI:10.1002/wcms.1330

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 electrostatic potentials and noncovalent interactions

Overview
Jane S. Murray, Peter Politzer
Published Online: Jul 18 2017
DOI:10.1002/wcms.1326

Abstract Full article on Wiley Online Library:   HTML | PDF
The fragment molecular orbital method: theoretical development, implementation in GAMESS , and applications

Advanced Review
Dmitri G. Fedorov
Published Online: Jun 20 2017
DOI:10.1002/wcms.1322

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in dynamic docking for drug discovery

Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Advanced Review
Yu Mao, Hai‐Feng Wang, P. Hu
Published Online: Jun 05 2017
DOI:10.1002/wcms.1321

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐ CYP450 ‐mediated drug metabolism

Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Thiolate‐protected gold nanoclusters: structural prediction and the understandings of electronic stability from first principles simulations

Advanced Review
Zhongyun Ma, Pu Wang, Lin Xiong, Yong Pei
Published Online: May 04 2017
DOI:10.1002/wcms.1315

Abstract Full article on Wiley Online Library:   HTML | PDF
About P‐glycoprotein: a new drugable domain is emerging from structural data

Focus Article
Ricardo J. Ferreira, Cátia A. Bonito, Maria José U. Ferreira, Daniel J.V.A. dos Santos
Published Online: May 04 2017
DOI:10.1002/wcms.1316

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
Rigidity theory for biomolecules: concepts, software, and applications

Advanced Review
Susanne M.A. Hermans, Christopher Pfleger, Christina Nutschel, Christian A. Hanke, Holger Gohlke
Published Online: Apr 27 2017
DOI:10.1002/wcms.1311

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable force field development for lipids and their efficient applications in membrane proteins

Overview
Huiying Chu, Liaoran Cao, Xiangda Peng, Guohui Li
Published Online: Apr 26 2017
DOI:10.1002/wcms.1312

Abstract Full article on Wiley Online Library:   HTML | PDF
Low‐dimensional half‐metallic materials: theoretical simulations and design

Advanced Review
Xingxing Li, Jinlong Yang
Published Online: Apr 24 2017
DOI:10.1002/wcms.1314

Abstract Full article on Wiley Online Library:   HTML | PDF
Prospects of spintronics based on 2D materials

Advanced Review
Yuan Ping Feng, Lei Shen, Ming Yang, Aizhu Wang, Minggang Zeng, Qingyun Wu, Sandhya Chintalapati, Ching‐Ray Chang
Published Online: Apr 21 2017
DOI:10.1002/wcms.1313

Abstract Full article on Wiley Online Library:   HTML | PDF
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