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WIREs Comput Mol Sci
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Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging

Overview
Molly S. C. Gravett, Ryan C. Cocking, Alistair P. Curd, Oliver Harlen, Joanna Leng, Stephen P. Muench, Michelle Peckham, Daniel J. Read, Jarvellis F. Rogers, Robert C. Welch, Sarah A. Harris
Published Online: Aug 21 2021
DOI:10.1002/wcms.1570

Abstract Full article on Wiley Online Library:   HTML | PDF
The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

Advanced Review
Kateryna Goloviznina, Zheng Gong, Agilio A. H. Padua
Published Online: Aug 17 2021
DOI:10.1002/wcms.1572

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational studies of protein–drug binding affinity changes upon mutations in the drug target

Advanced Review
Ran Friedman
Published Online: Aug 17 2021
DOI:10.1002/wcms.1563

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RNA–ligand molecular docking: Advances and challenges

Advanced Review
Yuanzhe Zhou, Yangwei Jiang, Shi‐Jie Chen
Published Online: Aug 17 2021
DOI:10.1002/wcms.1571

Abstract Full article on Wiley Online Library:   HTML | PDF
Range‐separated multiconfigurational density functional theory methods

Overview
Katarzyna Pernal, Michał Hapka
Published Online: Aug 13 2021
DOI:10.1002/wcms.1566

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship

Advanced Review
Maciej Staszak, Katarzyna Staszak, Karolina Wieszczycka, Anna Bajek, Krzysztof Roszkowski, Bartosz Tylkowski
Published Online: Aug 07 2021
DOI:10.1002/wcms.1568

Abstract Full article on Wiley Online Library:   HTML | PDF
Featurization strategies for protein–ligand interactions and their applications in scoring function development

Advanced Review
Guoli Xiong, Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao
Published Online: Aug 03 2021
DOI:10.1002/wcms.1567

Abstract Full article on Wiley Online Library:   HTML | PDF
Learning molecular potentials with neural networks

Advanced Review
Hatice Gokcan, Olexandr Isayev
Published Online: Jul 28 2021
DOI:10.1002/wcms.1564

Abstract Full article on Wiley Online Library:   HTML | PDF
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations

Advanced Review
Saumik Sen, Rajiv K. Kar, Veniamin A. Borin, Igor Schapiro
Published Online: Jul 27 2021
DOI:10.1002/wcms.1562

Abstract Full article on Wiley Online Library:   HTML | PDF
The role of metal ions in G protein‐coupled receptor signalling and drug discovery

Focus Article
Shuguang Yuan, Horst Vogel, H. C. Stephen Chan, Shu Li, Xueying Wang, Rongfeng Zou
Published Online: Jul 26 2021
DOI:10.1002/wcms.1565

Abstract Full article on Wiley Online Library:   HTML | PDF
Restricted active space configuration interaction methods for strong correlation: Recent developments

Advanced Review
David Casanova
Published Online: Jul 13 2021
DOI:10.1002/wcms.1561

Abstract Full article on Wiley Online Library:   HTML | PDF
Rational design of allosteric modulators: Challenges and successes

Advanced Review
Alexios Chatzigoulas, Zoe Cournia
Published Online: Jun 25 2021
DOI:10.1002/wcms.1529

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent progress on multiscale modeling of electrochemistry

Advanced Review
Xiao‐Hui Yang, Yong‐Bin Zhuang, Jia‐Xin Zhu, Jia‐Bo Le, Jun Cheng
Published Online: Jun 23 2021
DOI:10.1002/wcms.1559

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantitative predictions from molecular simulations using explicit or implicit interactions

Advanced Review
David Spoel, Jin Zhang, Haiyang Zhang
Published Online: Jun 22 2021
DOI:10.1002/wcms.1560

Abstract Full article on Wiley Online Library:   HTML | PDF
Encoding the atomic structure for machine learning in materials science

Advanced Review
Shunning Li, Yuanji Liu, Dong Chen, Yi Jiang, Zhiwei Nie, Feng Pan
Published Online: Jun 18 2021
DOI:10.1002/wcms.1558

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins

Focus Article
Maria Rossano‐Tapia, Alex Brown
Published Online: Jun 18 2021
DOI:10.1002/wcms.1557

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase

Focus Article
Rukmankesh Mehra, Kasper Planeta Kepp
Published Online: Jun 11 2021
DOI:10.1002/wcms.1556

Abstract Full article on Wiley Online Library:   HTML | PDF
WebMO: Web‐based computational chemistry calculations in education and research

Software Focus
William F. Polik, J. R. Schmidt
Published Online: Jun 03 2021
DOI:10.1002/wcms.1554

Abstract Full article on Wiley Online Library:   HTML | PDF
Investigations of water/oxide interfaces by molecular dynamics simulations

Advanced Review
Ruiyu Wang, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Published Online: Jun 02 2021
DOI:10.1002/wcms.1537

Abstract Full article on Wiley Online Library:   HTML | PDF
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling

Software Focus
Samer Gozem, Anna I. Krylov
Published Online: Jun 01 2021
DOI:10.1002/wcms.1546

Abstract Full article on Wiley Online Library:   HTML | PDF
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

Advanced Review
Rajeev Ahuja, Deobrat Singh
Published Online: May 21 2021
DOI:10.1002/wcms.1547

Abstract Full article on Wiley Online Library:   HTML | PDF
Structure based virtual screening: Fast and slow

Advanced Review
Alejandro Varela‐Rial, Maciej Majewski, Gianni De Fabritiis
Published Online: May 16 2021
DOI:10.1002/wcms.1544

Abstract Full article on Wiley Online Library:   HTML | PDF
Artificial intelligence advances for de novo molecular structure modeling in cryo‐electron microscopy

Advanced Review
Dong Si, Andrew Nakamura, Runbang Tang, Haowen Guan, Jie Hou, Ammaar Firozi, Renzhi Cao, Kyle Hippe, Minglei Zhao
Published Online: May 15 2021
DOI:10.1002/wcms.1542

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational design of two‐dimensional magnetic materials

Overview
Zhimei Sun, Naihua Miao
Published Online: May 15 2021
DOI:10.1002/wcms.1545

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding flavin electronic structure and spectra

Advanced Review
Rajiv K. Kar, Anne‐Frances Miller, Maria‐Andrea Mroginski
Published Online: May 11 2021
DOI:10.1002/wcms.1541

Abstract Full article on Wiley Online Library:   HTML | PDF
Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scaling relationships to statistical learning techniques

Focus Article
Sergio Pablo‐García, Rodrigo García‐Muelas, Albert Sabadell‐Rendón, Núria López
Published Online: May 11 2021
DOI:10.1002/wcms.1540

Abstract Full article on Wiley Online Library:   HTML | PDF
Finite temperature quantum dynamics of complex systems: Integrating thermo‐field theories and tensor‐train methods

Advanced Review
Maxim F. Gelin, Raffaele Borrelli
Published Online: May 10 2021
DOI:10.1002/wcms.1539

Abstract Full article on Wiley Online Library:   HTML | PDF
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Focus Article
Junzi Liu, Lan Cheng
Published Online: May 05 2021
DOI:10.1002/wcms.1536

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational investigations of polymerase enzymes: Structure, function, inhibition, and biotechnology

Advanced Review
Inacrist Geronimo, Pietro Vidossich, Elisa Donati, Marco Vivo
Published Online: May 04 2021
DOI:10.1002/wcms.1534

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force

Focus Article
Satoshi Maeda, Yu Harabuchi
Published Online: May 03 2021
DOI:10.1002/wcms.1538

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

Overview
Gang Fu, Ruming Yuan, Lingshu Zhuo, Lingyun Zhou
Published Online: Mar 31 2021
DOI:10.1002/wcms.1531

Abstract Full article on Wiley Online Library:   HTML | PDF
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions

Software Focus
Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Adrian L. Dempwolff, Iulia E. Brumboiu, Thomas Fransson, Andreas Dreuw, Patrick Norman
Published Online: Mar 17 2021
DOI:10.1002/wcms.1528

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling of the spectroscopy of core electrons with density functional theory

Advanced Review
Nicholas A. Besley
Published Online: Mar 10 2021
DOI:10.1002/wcms.1527

Abstract Full article on Wiley Online Library:   HTML | PDF

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