JournalTOCs

Wiley Interdisciplinary Reviews : Computational Molecular Science
Journal Prestige (SJR): 5.698

Citation Impact (citeScore): 14
Number of Followers: 5

Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1759-0876 - ISSN (Online) 1759-0884
Published by John Wiley and Sons

[1764 journals]

Issue Information
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  Abstract: WIREs Computational Molecular Science, Volume 13, Issue 6, November/December 2023.
  PubDate: 2023-11-03T01:08:57-07:00
  DOI: 10.1002/wcms.1629
  Issue No: Vol. 13, No. 6 (2023)
Revolutionizing peptide‐based drug discovery: Advances in the
post‐AlphaFold era
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  Authors: Liwei Chang; Arup Mondal, Bhumika Singh, Yisel Martínez‐Noa, Alberto Perez
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-11-12T06:38:11-08:00
  DOI: 10.1002/wcms.1693
Simplified quantum chemistry methods to evaluate non‐linear optical
properties of large systems
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  Authors: Sarah Löffelsender; Pierre Beaujean, Marc de Wergifosse
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-11-05T09:38:06-08:00
  DOI: 10.1002/wcms.1695
Molecular simulation approaches to study crystal nucleation from
solutions: Theoretical considerations and computational challenges
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  Authors: Aaron R. Finney; Matteo Salvalaglio
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-11-01T05:29:45-07:00
  DOI: 10.1002/wcms.1697
The versatility of the Cholesky decomposition in electronic structure
theory
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  Authors: Thomas Bondo Pedersen; Susi Lehtola, Ignacio Fdez. Galván, Roland Lindh
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-10-25T12:15:03-07:00
  DOI: 10.1002/wcms.1692
Recent advances in deep learning for retrosynthesis
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  Authors: Zipeng Zhong; Jie Song, Zunlei Feng, Tiantao Liu, Lingxiang Jia, Shaolun Yao, Tingjun Hou, Mingli Song
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-10-20T03:33:03-07:00
  DOI: 10.1002/wcms.1694
The kth nearest neighbor method for estimation of entropy changes from
molecular ensembles
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  Authors: Federico Fogolari; Roberto Borelli, Agostino Dovier, Gennaro Esposito
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-10-02T06:40:45-07:00
  DOI: 10.1002/wcms.1691
Polaritonic response theory for exact and approximate wave functions
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  Authors: Matteo Castagnola; Rosario Roberto Riso, Alberto Barlini, Enrico Ronca, Henrik Koch
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-10-01T09:16:09-07:00
  DOI: 10.1002/wcms.1684
Ring kinematics‐informed conformation space exploration
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  Authors: Nikolai V. Krivoshchapov; Michael G. Medvedev
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-09-26T05:30:25-07:00
  DOI: 10.1002/wcms.1690
Computational biophysics meets cryo‐EM revolution in the search for the
functional dynamics of biomolecular systems
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  Authors: Mauricio G. S. Costa; Mert Gur, James M. Krieger, Ivet Bahar
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-09-21T06:55:13-07:00
  DOI: 10.1002/wcms.1689
Ab initio electronic structure calculations based on numerical atomic
orbitals: Basic fomalisms and recent progresses
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  Authors: Peize Lin; Xinguo Ren, Xiaohui Liu, Lixin He
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-09-12T12:26:07-07:00
  DOI: 10.1002/wcms.1687
Understanding the prototype catalyst TiO2 surface with the help of density
functional theory calculation
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  Authors: Ruimin Wang; Binli Wang, Abubakar Sadiq Abdullahi, Hongjun Fan
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-09-02T12:00:00-07:00
  DOI: 10.1002/wcms.1686
Rational drug design targeting intrinsically disordered proteins
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  Authors: Hanping Wang; Ruoyao Xiong, Luhua Lai
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-08-26T12:24:39-07:00
  DOI: 10.1002/wcms.1685
Coarse‐grained molecular dynamics simulation of polymers: Structures
and dynamics
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  Authors: Rui Shi; Hu‐Jun Qian, Zhong‐Yuan Lu
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-08-03T05:59:23-07:00
  DOI: 10.1002/wcms.1683
ChemTSv2: Functional molecular design using de novo molecule generator
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  Authors: Shoichi Ishida; Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-07-31T07:39:00-07:00
  DOI: 10.1002/wcms.1680
Explainable artificial intelligence: A taxonomy and guidelines for its
application to drug discovery
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  Authors: Ignacio Ponzoni; Juan Antonio Páez Prosper, Nuria E. Campillo
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-07-26T07:27:26-07:00
  DOI: 10.1002/wcms.1681
Theoretical designs of low‐barrier ferroelectricity
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  Authors: Ting‐Ting Zhong; Yaxin Gao, Yangyang Ren, Menghao Wu
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-07-26T06:55:29-07:00
  DOI: 10.1002/wcms.1682
Application of computational approaches in biomembranes: From structure to
function
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  Authors: Jingjing Guo; Yiqiong Bao, Mengrong Li, Shu Li, Lili Xi, Pengyang Xin, Lei Wu, Huanxiang Liu, Yuguang Mu
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-07-06T09:45:58-07:00
  DOI: 10.1002/wcms.1679
A review on computational modeling of instability and degradation issues
of halide perovskite photovoltaic materials
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  Authors: Pranjul Bhatt; Ayush Kumar Pandey, Ashutosh Rajput, Kshitij Kumar Sharma, Abdul Moyez, Abhishek Tewari
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-06-21T04:59:41-07:00
  DOI: 10.1002/wcms.1677
Keeping pace with the explosive growth of chemical libraries with
structure‐based virtual screening
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  Authors: Jacqueline Kuan; Mariia Radaeva, Adeline Avenido, Artem Cherkasov, Francesco Gentile
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-06-20T05:20:25-07:00
  DOI: 10.1002/wcms.1678
QM/AMOEBA description of properties and dynamics of embedded molecules
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  Authors: Michele Nottoli; Mattia Bondanza, Patrizia Mazzeo, Lorenzo Cupellini, Carles Curutchet, Daniele Loco, Louis Lagardère, Jean‐Philip Piquemal, Benedetta Mennucci, Filippo Lipparini
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-06-08T05:05:08-07:00
  DOI: 10.1002/wcms.1674
MultiPsi: A python‐driven MCSCF program for photochemistry and
spectroscopy simulations on modern HPC environments
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  Authors: Mickaël G. Delcey
  Abstract: WIREs Computational Molecular Science, EarlyView.
  PubDate: 2023-06-05T12:19:26-07:00
  DOI: 10.1002/wcms.1675