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WIREs Comput Mol Sci
Impact Factor: 16.778

Structure and Mechanism

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Expanding the boundaries of ligand–target modeling by exascale calculations

Advanced Review
Paolo Carloni, Ursula Rothlisberger, Giulia Rossetti, Viacheslav Bolnykh
Published Online: Apr 10 2021
DOI:10.1002/wcms.1535

Abstract Full article on Wiley Online Library:   HTML | PDF
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion

Advanced Review
Ángel Morales‐García, Francesc Viñes, José R. B. Gomes, Francesc Illas
Published Online: Apr 03 2021
DOI:10.1002/wcms.1530

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling for interfacial catalysis

Overview
Lingyun Zhou, Lingshu Zhuo, Ruming Yuan, Gang Fu
Published Online: Apr 01 2021
DOI:10.1002/wcms.1531

Abstract Full article on Wiley Online Library:   HTML | PDF
Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Focus Article
Ganna Gryn'ova, Christopher Ehlert, Anna Piras
Published Online: Mar 04 2021
DOI:10.1002/wcms.1526

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Selectivity in organocatalysis—From qualitative to quantitative predictive models

Focus Article
Alistair J. Sterling, Stamatia Zavitsanou, Joseph Ford, Fernanda Duarte
Published Online: Feb 18 2021
DOI:10.1002/wcms.1518

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

Advanced Review
José Peña‐Guerrero, Paul A. Nguewa, Alfonso T. García‐Sosa
Published Online: Jan 05 2021
DOI:10.1002/wcms.1513

Abstract Full article on Wiley Online Library:   HTML | PDF
Toward computational design of chemical reactions with reaction phase diagram

Advanced Review
Jianping Xiao, Huijuan Jing, Ang Cao, Gangqiang Qin, Huan Li, Jun Long, Xiaoyan Fu, Chenxi Guo
Published Online: Jan 05 2021
DOI:10.1002/wcms.1514

Abstract Full article on Wiley Online Library:   HTML | PDF
QChASM: Quantum chemistry automation and structure manipulation

Software Focus
Steven E. Wheeler, Laura R. Andreola, Anthony J. Schaefer, Victoria M. Ingman
Published Online: Dec 20 2020
DOI:10.1002/wcms.1510

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling molecular kinetics with Milestoning

Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 18 2020
DOI:10.1002/wcms.1512

Abstract Full article on Wiley Online Library:   HTML | PDF
Aromaticity of nucleic acid bases

Overview
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Published Online: Dec 14 2020
DOI:10.1002/wcms.1509

Abstract Full article on Wiley Online Library:   HTML | PDF
One molecule, two states: Single molecular switch on metallic electrodes

Advanced Review
Ji‐Chang Ren, Guirong Su, Jingtai Li, Sha Yang, Wei Liu
Published Online: Dec 11 2020
DOI:10.1002/wcms.1511

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational strategies to address the catalytic activity of nanoclusters

Focus Article
Akhil S. Nair, Biswarup Pathak
Published Online: Dec 11 2020
DOI:10.1002/wcms.1508

Abstract Full article on Wiley Online Library:   HTML | PDF
Establishing the allosteric mechanism in CRISPR‐Cas9

Advanced Review
Łukasz Nierzwicki, Pablo Ricardo Arantes, Aakash Saha, Giulia Palermo
Published Online: Oct 26 2020
DOI:10.1002/wcms.1503

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational aspects towards understanding the photoprocesses in eumelanin

Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of electrocatalysis: Are we there yet?

Overview
Nawras Abidi, Kang Rui Garrick Lim, Zhi Wei Seh, Stephan N. Steinmann
Published Online: Aug 26 2020
DOI:10.1002/wcms.1499

Abstract Full article on Wiley Online Library:   HTML | PDF
The challenge of predicting distal active site mutations in computational enzyme design

Advanced Review
Sílvia Osuna
Published Online: Aug 25 2020
DOI:10.1002/wcms.1502

Abstract Full article on Wiley Online Library:   HTML | PDF
Applications of isodesmic‐type reactions for computational thermochemistry

Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

Abstract Full article on Wiley Online Library:   HTML | PDF
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Advanced Review
Rubén Laplaza, Francesca Peccati, Roberto A. Boto, Chaoyu Quan, Alessandra Carbone, Jean‐Philip Piquemal, Yvon Maday, Julia Contreras‐García
Published Online: Aug 24 2020
DOI:10.1002/wcms.1497

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational design of halide perovskites and beyond for optoelectronics

Advanced Review
Yuheng Li, Kesong Yang
Published Online: Aug 18 2020
DOI:10.1002/wcms.1500

Abstract Full article on Wiley Online Library:   HTML | PDF
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications

Overview
Jing Shang, Xiao Tang, Liangzhi Kou
Published Online: Aug 03 2020
DOI:10.1002/wcms.1496

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular modeling of organic redox‐active battery materials

Focus Article
Rocco Peter Fornari, Piotr Silva
Published Online: Jul 26 2020
DOI:10.1002/wcms.1495

Abstract Full article on Wiley Online Library:   HTML | PDF
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Software Focus
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang, Todd J. Martínez
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Advanced Review
Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang
Published Online: Jun 29 2020
DOI:10.1002/wcms.1489

Abstract Full article on Wiley Online Library:   HTML | PDF
The prospects of quantum computing in computational molecular biology

Advanced Review
Carlos Outeiral, Martin Strahm, Jiye Shi, Garrett M. Morris, Simon C. Benjamin, Charlotte M. Deane
Published Online: May 22 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library:   HTML | PDF
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