Ligand binding free energy and kinetics calculation in 2020
Advanced Review
Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455
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Computational Biochemistry and Biophysics
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Computational Biochemistry and Biophysics
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
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
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
Rational design of allosteric modulators: Challenges and successes
Advanced Review
Alexios Chatzigoulas, Zoe Cournia
Published Online: Jun 25 2021
DOI:10.1002/wcms.1529
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
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
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
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
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
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
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
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
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
Modeling molecular kinetics with Milestoning
Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 17 2020
DOI:10.1002/wcms.1512
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
Computational aspects towards understanding the photoprocesses in eumelanin
Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505
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
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
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
Structural prediction of protein interactions and docking using conservation and coevolution
Advanced Review
Jessica Andreani, Chloé Quignot, Raphael Guerois
Published Online: May 02 2020
DOI:10.1002/wcms.1470
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
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Focus Article
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471
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