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WIREs Comput Mol Sci
Impact Factor: 14.016

Structure and Mechanism

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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

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL

Software Focus
Roberto Dovesi, Alessandro Erba, Roberto Orlando, Claudio M. Zicovich‐Wilson, Bartolomeo Civalleri, Lorenzo Maschio, Michel Rérat, Silvia Casassa, Jacopo Baima, Simone Salustro, Bernard Kirtman
Published Online: Mar 04 2018
DOI:10.1002/wcms.1360

Abstract Full article on Wiley Online Library:   HTML | PDF
Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

Overview
Xiao Tang, Aijun Du, Liangzhi Kou
Published Online: Feb 16 2018
DOI:10.1002/wcms.1361

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Periodic and fragment models based on the local correlation approach

Advanced Review
Denis Usvyat, Lorenzo Maschio, Martin Schütz
Published Online: Jan 17 2018
DOI:10.1002/wcms.1357

Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures

Advanced Review
Jijun Zhao, Kai Cheng, Nannan Han, Junfeng Zhang
Published Online: Nov 29 2017
DOI:10.1002/wcms.1353

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