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WIREs Comput Mol Sci
Impact Factor: 16.778

Structure and Mechanism

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High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Advanced Review
Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan, Lijun Zhang
Published Online: Jun 29 2020
DOI:10.1002/wcms.1489

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 23 2020
DOI:10.1002/wcms.1481

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen bond design principles

Overview
Lucas J. Karas, Chia‐Hua Wu, Ranjita Das, Judy I‐Chia Wu
Published Online: May 16 2020
DOI:10.1002/wcms.1477

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480

Abstract Full article on Wiley Online Library:   HTML | PDF
Structural prediction of protein interactions and docking using conservation and coevolution

Advanced Review
Raphael Guerois, Chloé Quignot, Jessica Andreani
Published Online: May 02 2020
DOI:10.1002/wcms.1470

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Advanced Review
Min‐Ye Zhang, Zhi‐Hao Cui, Yue‐Chao Wang, Hong Jiang
Published Online: Apr 16 2020
DOI:10.1002/wcms.1476

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 predictions of two‐dimensional anode materials of metal‐ion batteries

Overview
Guochun Yang, Fanjunjie Han, Tong Yu, Jianyan Lin
Published Online: Mar 19 2020
DOI:10.1002/wcms.1473

Abstract Full article on Wiley Online Library:   HTML | PDF
Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction

Advanced Review
Jing‐Xuan Zhang, Fu Kit Sheong, Zhenyang Lin
Published Online: Mar 18 2020
DOI:10.1002/wcms.1469

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
Stacey D. Wetmore, Dylan J. Nikkel, Rajwinder Kaur
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
Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues

Focus Article
Qiaoyu Hu, Vindi M. Jayasinghe‐Arachchige, Gaurav Sharma, Leonardo F. Serafim, Thomas J. Paul, Rajeev Prabhakar
Published Online: Feb 11 2020
DOI:10.1002/wcms.1466

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review
Wei Wu, Zhen Tang, Peifeng Su
Published Online: Jan 13 2020
DOI:10.1002/wcms.1460

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
Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461

Abstract Full article on Wiley Online Library:   HTML | PDF
Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

Advanced Review
Dean J. Tantillo
Published Online: Nov 20 2019
DOI:10.1002/wcms.1453

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure

Advanced Review
Andrea M. Chiariello, Francesco Musella, Renato Sciarretta, Mattia Conte, Andrea Esposito, Simona Bianco, Luca Fiorillo
Published Online: Nov 16 2019
DOI:10.1002/wcms.1454

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals

Focus Article
Yasemin Basdogan, Alex M. Maldonado, John A. Keith
Published Online: Oct 17 2019
DOI:10.1002/wcms.1446

Abstract Full article on Wiley Online Library:   HTML | PDF
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

Advanced Review
Róbert Izsák
Published Online: Sep 12 2019
DOI:10.1002/wcms.1445

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Advanced Review
Giovanni Bistoni
Published Online: Aug 22 2019
DOI:10.1002/wcms.1442

Abstract Full article on Wiley Online Library:   HTML | PDF
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Wei Wei, Baibiao Huang, Ying Dai
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

Abstract Full article on Wiley Online Library:   HTML | PDF
Bridging chromatin structure and function over a range of experimental spatial and temporal scales by molecular modeling

Advanced Review
Stephanie Portillo‐Ledesma, Tamar Schlick
Published Online: Aug 06 2019
DOI:10.1002/wcms.1434

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid discrete‐continuum solvation methods

Advanced Review
Josefredo R. Pliego, Jose M. Riveros
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440

Abstract Full article on Wiley Online Library:   HTML | PDF
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