Classical molecular dynamics on graphics processing unit architectures
Overview
Ádám Jász, Ádám Rák, István Ladjánszki, György Cserey
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444
How to cite this WIREs title:
WIREs Comput Mol Sci
WIREs Comput Mol Sci
Impact Factor: 25.113
Computer and Information Science
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
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
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
Learning molecular potentials with neural networks
Advanced Review
Hatice Gokcan, Olexandr Isayev
Published Online: Jul 28 2021
DOI:10.1002/wcms.1564
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
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
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
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
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
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
Toxicity prediction based on artificial intelligence: A multidisciplinary overview
Overview
Efrén Pérez Santín, Raquel Rodríguez Solana, Mariano González García, María Del Mar García Suárez, Gerardo David Blanco Díaz, María Dolores Cima Cabal, José Manuel Moreno Rojas, José Ignacio López Sánchez
Published Online: Feb 01 2021
DOI:10.1002/wcms.1516
Current advances in ligand‐based target prediction
Advanced Review
Su‐Qing Yang, Qing Ye, Jun‐Jie Ding, Yin, Ai‐Ping Lu, Xiang Chen, Ting‐Jun Hou, Dong‐Sheng Cao
Published Online: Oct 14 2020
DOI:10.1002/wcms.1504
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data
Advanced Review
Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Benjamin P. Pritchard, T. Daniel Crawford
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491
DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations
Advanced Review
Xuecheng Shao, Kaili Jiang, Wenhui Mi, Alessandro Genova, Michele Pavanello
Published Online: Jun 19 2020
DOI:10.1002/wcms.1482
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
Advances in the prediction of mouse liver microsomal studies: From machine learning to deep learning
Focus Article
Alex Renn, Bo‐Han Su, Hsin Liu, Joseph Sun, Yufeng J. Tseng
Published Online: Apr 30 2020
DOI:10.1002/wcms.1479
Machine‐learning scoring functions for structure‐based virtual screening
Advanced Review
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Apr 22 2020
DOI:10.1002/wcms.1478
In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways
Advanced Review
Jennifer Hemmerich, Gerhard F. Ecker
Published Online: Mar 31 2020
DOI:10.1002/wcms.1475
Quantitative structure–activity relationship methods in the discovery and development of antibacterials
Focus Article
Beatriz Suay‐Garcia, Jose Ignacio Bueso‐Bordils, Antonio Falcó, María Teresa Pérez‐Gracia, Gerardo Antón‐Fos, Pedro Alemán‐López
Published Online: Mar 17 2020
DOI:10.1002/wcms.1472
Next generation 3D pharmacophore modeling
Advanced Review
David Schaller, Dora Šribar, Theresa Noonan, Lihua Deng, Trung Ngoc Nguyen, Szymon Pach, David Machalz, Marcel Bermudez, Gerhard Wolber
Published Online: Feb 26 2020
DOI:10.1002/wcms.1468
Machine‐learning scoring functions for structure‐based drug lead optimization
Advanced Review
Hongjian Li, Kam‐Heung Sze, Gang Lu, Pedro J. Ballester
Published Online: Feb 05 2020
DOI:10.1002/wcms.1465
ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
Software Focus
Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava U. Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann
Published Online: Jan 30 2020
DOI:10.1002/wcms.1458
Surviving the deluge of biosimulation data
Advanced Review
Adam Hospital, Federica Battistini, Robert Soliva, Josep Lluis Gelpí, Modesto Orozco
Published Online: Nov 21 2019
DOI:10.1002/wcms.1449
Machine learning and artificial neural network accelerated computational discoveries in materials science
Overview
Yang Hong, Bo Hou, Hengle Jiang, Jingchao Zhang
Published Online: Nov 20 2019
DOI:10.1002/wcms.1450