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WIREs Comput Mol Sci
Impact Factor: 25.113

Computational Biochemistry and Biophysics

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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
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
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
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
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
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
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
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
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
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational aspects towards understanding the photoprocesses in eumelanin

Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Ligand binding free energy and kinetics calculation in 2020

Advanced Review
Vittorio Limongelli
Published Online: Jan 09 2020
DOI:10.1002/wcms.1455

Abstract Full article on Wiley Online Library:   HTML | PDF
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