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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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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
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
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
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
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
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
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
Expanding the boundaries of ligand–target modeling by exascale calculations

Advanced Review
Viacheslav Bolnykh, Giulia Rossetti, Ursula Rothlisberger, Paolo Carloni
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
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
Sensing and sensitivity: Computational chemistry of graphene‐based sensors

Focus Article
Anna Piras, Christopher Ehlert, Ganna Gryn'ova
Published Online: Mar 03 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 01 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 17 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
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