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WIREs Comput Mol Sci
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The SMFA program for quantum chemistry calculations on large molecules

Software Focus
Rika Kobayashi, Matthew A. Addicoat, Andrew T.B. Gilbert, Roger D. Amos, Michael A. Collins
Published Online: Mar 01 2019
DOI:10.1002/wcms.1413

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiscale simulation on thermal stability of supported metal nanocatalysts

Advanced Review
Shengwei Deng, Chenglong Qiu, Zihao Yao, Xiang Sun, Zhongzhe Wei, Guilin Zhuang, Xing Zhong, Jian‐guo Wang
Published Online: Jan 25 2019
DOI:10.1002/wcms.1405

Abstract Full article on Wiley Online Library:   HTML | PDF
Progress and prospects in low‐dimensional multiferroic materials

Advanced Review
Ting Hu, Erjun Kan
Published Online: Jan 15 2019
DOI:10.1002/wcms.1409

Abstract Full article on Wiley Online Library:   HTML | PDF
Finding the ΔΔG spot: Are predictors of binding affinity changes upon mutations in protein–protein interactions ready for it?

Advanced Review
Cunliang Geng, Li C. Xue, Jorge Roel‐Touris, Alexandre M. J. J. Bonvin
Published Online: Jan 15 2019
DOI:10.1002/wcms.1410

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
Parity violation

Advanced Review
Robert Berger, Jürgen Stohner
Published Online: Jan 02 2019
DOI:10.1002/wcms.1396

Abstract Full article on Wiley Online Library:   HTML | PDF
Formatting biological big data for modern machine learning in drug discovery

Advanced Review
Miquel Duran‐Frigola, Adrià Fernández‐Torras, Martino Bertoni, Patrick Aloy
Published Online: Dec 27 2018
DOI:10.1002/wcms.1408

Abstract Full article on Wiley Online Library:   HTML | PDF
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

Advanced Review
Miquel Solà
Published Online: Dec 14 2018
DOI:10.1002/wcms.1404

Abstract Full article on Wiley Online Library:   HTML | PDF
Rationalization of stereoselectivity in enzyme reactions

Advanced Review
H. C. Stephen Chan, Lu Pan, Yi Li, Shuguang Yuan
Published Online: Dec 05 2018
DOI:10.1002/wcms.1403

Abstract Full article on Wiley Online Library:   HTML | PDF
Glutamine synthetase structure‐catalysis relationship—Recent advances and applications

Overview
Cátia Daniela dos Santos Moreira, Maria João Ribeiro Nunes Ramos, Pedro Manuel Azevedo Alexandrino Fernandes
Published Online: Nov 22 2018
DOI:10.1002/wcms.1399

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics simulations of macromolecular crystals

Advanced Review
David S. Cerutti, David A. Case
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402

Abstract Full article on Wiley Online Library:   HTML | PDF
Exploring high‐dimensional free energy landscapes of chemical reactions

Focus Article
Shalini Awasthi, Nisanth N. Nair
Published Online: Nov 16 2018
DOI:10.1002/wcms.1398

Abstract Full article on Wiley Online Library:   HTML | PDF
Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems

Advanced Review
Lisa Pecher, Ralf Tonner
Published Online: Nov 16 2018
DOI:10.1002/wcms.1401

Abstract Full article on Wiley Online Library:   HTML | PDF
Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies

Overview
Rita C. Acúrcio, Anna Scomparin, Ronit Satchi‐Fainaro, Helena F. Florindo, Rita C. Guedes
Published Online: Oct 29 2018
DOI:10.1002/wcms.1397

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances and challenges in deep generative models for de novo molecule generation

Opinion
Dongyu Xue, Yukang Gong, Zhaoyi Yang, Guohui Chuai, Sheng Qu, Aizong Shen, Jing Yu, Qi Liu
Published Online: Oct 19 2018
DOI:10.1002/wcms.1395

Abstract Full article on Wiley Online Library:   HTML | PDF
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Overview
David J. Huggins, Philip C. Biggin, Marc A. Dämgen, Jonathan W. Essex, Sarah A. Harris, Richard H. Henchman, Syma Khalid, Antonija Kuzmanic, Charles A. Laughton, Julien Michel, Adrian J. Mulholland, Edina Rosta, Mark S. P. Sansom, Marc W. van der Kamp
Published Online: Sep 27 2018
DOI:10.1002/wcms.1393

Abstract Full article on Wiley Online Library:   HTML | PDF

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