An overview of the Amber biomolecular simulation package
Overview
Romelia Salomon‐Ferrer, David A. Case, Ross C. Walker
Published Online: Sep 25 2012
DOI:10.1002/wcms.1121
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WIREs Comput Mol Sci
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Molecular Modeling
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Molecular Modeling
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
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
Molecular modeling of organic redox‐active battery materials
Focus Article
Rocco Peter Fornari, Piotr de Silva
Published Online: Jul 27 2020
DOI:10.1002/wcms.1495
Quantitative structure–activity relationship methods in the discovery and development of antibacterials
Focus Article
Pedro Alemán‐López, Gerardo Antón‐Fos, María Teresa Pérez‐Gracia, Antonio Falcó, Jose Ignacio Bueso‐Bordils, Beatriz Suay‐Garcia
Published Online: Mar 18 2020
DOI:10.1002/wcms.1472
P2Y1‐like nucleotide receptors—Structures, molecular modeling, mutagenesis, and oligomerization
Overview
Alexander Neumann, Christa E. Müller, Vigneshwaran Namasivayam
Published Online: Mar 03 2020
DOI:10.1002/wcms.1464
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
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
Computational prediction of protein–protein binding affinities
Advanced Review
Martin Zacharias, Till Siebenmorgen
Published Online: Oct 29 2019
DOI:10.1002/wcms.1448
Making machine learning a useful tool in the accelerated discovery of transition metal complexes
Opinion
Heather J. Kulik
Published Online: Aug 02 2019
DOI:10.1002/wcms.1439
Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies
Overview
Rita C. Guedes, Helena F. Florindo, Ronit Satchi‐Fainaro, Anna Scomparin, Rita C. Acúrcio
Published Online: Oct 29 2018
DOI:10.1002/wcms.1397
Hyperconjugation
Advanced Review
Igor V. Alabugin, Gabriel dos Passos Gomes, Miguel A. Abdo
Published Online: Sep 06 2018
DOI:10.1002/wcms.1389
Essentials of de novo protein design: Methods and applications
Advanced Review
Enrique Marcos, Daniel‐Adriano Silva
Published Online: Jul 17 2018
DOI:10.1002/wcms.1374
Out‐compute drug side effects: Focus on cytochrome P450 2D6 modeling
Advanced Review
Charleen G. Don, Martin Smieško
Published Online: May 03 2018
DOI:10.1002/wcms.1366
Computational structure‐based drug design: Predicting target flexibility
Advanced Review
Jelisa Iglesias, Suwipa Saen‐oon, Robert Soliva, Victor Guallar
Published Online: Apr 29 2018
DOI:10.1002/wcms.1367
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
Recent advances in dynamic docking for drug discovery
Opinion
Marco De Vivo, Andrea Cavalli
Published Online: Jun 13 2017
DOI:10.1002/wcms.1320
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
Rigidity theory for biomolecules: concepts, software, and applications
Advanced Review
Susanne M.A. Hermans, Christopher Pfleger, Christina Nutschel, Christian A. Hanke, Holger Gohlke
Published Online: Apr 27 2017
DOI:10.1002/wcms.1311
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310
3D modeling of chromatin structure: is there a way to integrate and reconcile single cell and population experimental data?
Advanced Review
François Le Dily, François Serra, Marc A. Marti‐Renom
Published Online: Apr 10 2017
DOI:10.1002/wcms.1308
Computational protein structure refinement: almost there, yet still so far to go
Advanced Review
Michael Feig
Published Online: Mar 28 2017
DOI:10.1002/wcms.1307
Recent developments of first‐principles force fields
Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling
Advanced Review
Chun‐Ran Chang, Zheng‐Qing Huang, Jun Li
Published Online: Jun 24 2016
DOI:10.1002/wcms.1272
ChemShell—a modular software package for QM/MM simulations
Software Focus
Sebastian Metz, Johannes Kästner, Alexey A. Sokol, Thomas W. Keal, Paul Sherwood
Published Online: Jul 19 2013
DOI:10.1002/wcms.1163