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Wiley Interdisciplinary Reviews : Computational Molecular Science
Journal Prestige (SJR): 5.698  Citation Impact (citeScore): 14 Number of Followers: 4  Hybrid journal (It can contain Open Access articles)ISSN (Print) 1759-0876 - ISSN (Online) 1759-0884 Published by John Wiley and Sons  [1763 journals]
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- Issue Information
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Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
PubDate: 2022-03-10T12:47:15-08:00
DOI: 10.1002/wcms.1549
Issue No: Vol. 12, No. 2 (2022)
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- CORRIGENDUM
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Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
PubDate: 2022-03-10T12:47:15-08:00
DOI: 10.1002/wcms.1596
Issue No: Vol. 12, No. 2 (2022)
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- Cover Image, Volume 12, Issue 2
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Authors: Rajiv K. Kar; Anne‐Frances Miller, Maria‐Andrea Mroginski
Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
PubDate: 2022-03-10T12:47:15-08:00
DOI: 10.1002/wcms.1613
Issue No: Vol. 12, No. 2 (2022)
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- Machine learning solutions for predicting protein–protein
interactions-
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Authors: Rita Casadio; Pier Luigi Martelli, Castrense Savojardo
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-29T07:18:48-07:00
DOI: 10.1002/wcms.1618
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- Free and open source software for computational chemistry education
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Authors: Susi Lehtola; Antti J. Karttunen
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-23T05:58:31-07:00
DOI: 10.1002/wcms.1610
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- Diffusion Monte Carlo approaches for studying nuclear quantum effects in
fluxional molecules-
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Authors: Ryan J. DiRisio; Jacob M. Finney, Anne B. McCoy
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-22T09:36:14-07:00
DOI: 10.1002/wcms.1615
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- Time‐dependent density matrix renormalization group method for quantum
dynamics in complex systems-
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Authors: Jiajun Ren; Weitang Li, Tong Jiang, Yuanheng Wang, Zhigang Shuai
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-21T09:17:00-07:00
DOI: 10.1002/wcms.1614
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- Catalyst design within asymmetric organocatalysis
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Authors: Iñigo Iribarren; Marianne Rica Garcia, Cristina Trujillo
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-18T07:24:01-07:00
DOI: 10.1002/wcms.1616
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- Structure–function relationship of long noncoding RNAs: Advances and
challenges-
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Authors: Imliyangla Longkumer; Seema Mishra
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-16T01:38:53-07:00
DOI: 10.1002/wcms.1609
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- Power of stochastic kinetic models: From biological signaling and
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Authors: Hamid Teimouri; Anatoly B. Kolomeisky
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-15T10:24:06-07:00
DOI: 10.1002/wcms.1612
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- Beyond energetic and scalar measures: Next generation quantum theory of
atoms in molecules-
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Authors: Steven R. Kirk; Samantha Jenkins
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-13T11:59:51-07:00
DOI: 10.1002/wcms.1611
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- Software update: The ORCA program system—Version 5.0
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Authors: Frank Neese
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-07T11:23:52-08:00
DOI: 10.1002/wcms.1606
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- Machine intelligence for chemical reaction space
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Authors: Philippe Schwaller; Alain C. Vaucher, Ruben Laplaza, Charlotte Bunne, Andreas Krause, Clemence Corminboeuf, Teodoro Laino
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-07T11:05:08-08:00
DOI: 10.1002/wcms.1604
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- From quantum‐derived principles underlying cysteine reactivity to
combating the COVID‐19 pandemic-
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Authors: Karine Mazmanian; Ting Chen, Karen Sargsyan, Carmay Lim
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-05T03:14:17-08:00
DOI: 10.1002/wcms.1607
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- Generative models for molecular discovery: Recent advances and challenges
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Authors: Camille Bilodeau; Wengong Jin, Tommi Jaakkola, Regina Barzilay, Klavs F. Jensen
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-05T03:08:07-08:00
DOI: 10.1002/wcms.1608
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- Vibrational spectroscopy by means of first‐principles molecular
dynamics simulations-
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Authors: Edward Ditler; Sandra Luber
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-01T12:50:15-08:00
DOI: 10.1002/wcms.1605
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- A review of molecular representation in the age of machine learning
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Authors: Daniel S. Wigh; Jonathan M. Goodman, Alexei A. Lapkin
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-02-18T09:38:47-08:00
DOI: 10.1002/wcms.1603
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- Using machine‐learning‐driven approaches to boost
hot‐spot's knowledge-
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Authors: Nícia Rosário‐Ferreira; Alexandre M. J. J. Bonvin, Irina S. Moreira
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-02-09T12:03:59-08:00
DOI: 10.1002/wcms.1602
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- Deep learning for drug repurposing: Methods, databases, and applications
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Authors: Xiaoqin Pan; Xuan Lin, Dongsheng Cao, Xiangxiang Zeng, Philip S. Yu, Lifang He, Ruth Nussinov, Feixiong Cheng
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-02-08T09:19:00-08:00
DOI: 10.1002/wcms.1597
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- Molecular electrostatic potential analysis: A powerful tool to interpret
and predict chemical reactivity-
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Authors: Cherumuttathu H. Suresh; Geetha S. Remya, Puthannur K. Anjalikrishna
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-02-06T11:07:35-08:00
DOI: 10.1002/wcms.1601
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- A journey toward the heaven of chemical fidelity of intermolecular force
fields-
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Authors: Anto James; Chris John, Ajay Melekamburath, Megha Rajeevan, Rotti Srinivasamurthy Swathi
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-01-26T06:32:12-08:00
DOI: 10.1002/wcms.1599
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- libwfa: Wavefunction analysis tools for excited and open‐shell
electronic states-
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Authors: Felix Plasser; Anna I. Krylov, Andreas Dreuw
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-01-12T10:15:01-08:00
DOI: 10.1002/wcms.1595
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- Simulation of deep eutectic solvents: Progress to promises
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Authors: Caroline Velez; Orlando Acevedo
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-01-11T04:38:57-08:00
DOI: 10.1002/wcms.1598
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- Machine learning activation energies of chemical reactions
-
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Authors: Toby Lewis‐Atwell; Piers A. Townsend, Matthew N. Grayson
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-12-30T07:40:06-08:00
DOI: 10.1002/wcms.1593
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- The hierarchy of Davydov's Ansätze and its applications
-
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Authors: Yang Zhao; Kewei Sun, Lipeng Chen, Maxim Gelin
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-12-27T12:57:24-08:00
DOI: 10.1002/wcms.1589
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- Wielding the power of interactive molecular simulations
-
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Authors: André Lanrezac; Nicolas Férey, Marc Baaden
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-12-14T09:45:39-08:00
DOI: 10.1002/wcms.1594
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- Multiscale computations and artificial intelligent models of
electrochemical performance in Li‐ion battery materials-
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Authors: Wujie Qiu; Youwei Wang, Jianjun Liu
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-12-10T04:10:50-08:00
DOI: 10.1002/wcms.1592
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- Emerging quantum computing algorithms for quantum chemistry
-
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Authors: Mario Motta; Julia E. Rice
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-12-08T10:12:33-08:00
DOI: 10.1002/wcms.1580
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- Computational mechanistic study in organometallic catalysis: Why
prediction is still a challenge-
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Authors: Natalie Fey; Jason M. Lynam
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-11-23T04:55:33-08:00
DOI: 10.1002/wcms.1590
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- Structures and electronic properties of functional molecules on metal
substrates: From single molecule to self‐assemblies-
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Authors: Lei Tao; Yu‐yang Zhang, Shixuan Du
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-11-23T04:39:20-08:00
DOI: 10.1002/wcms.1591
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- The repetitive local sampling and the local distribution theory
-
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Authors: Pu Tian
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-11-09T08:19:00-08:00
DOI: 10.1002/wcms.1588
-
- Insights into structure of metal nanomaterials in reactive environments
-
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Authors: Yu Han; Xinyi Duan, Beien Zhu, Yi Gao
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-30T03:17:34-07:00
DOI: 10.1002/wcms.1587
-
- The hindered rotor theory: A review
-
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Authors: Eugenia Dzib; Gabriel Merino
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-27T10:51:46-07:00
DOI: 10.1002/wcms.1583
-
- Meta‐analysis of uniform scaling factors for harmonic frequency
calculations-
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Authors: Juan C. Zapata Trujillo; Laura K. McKemmish
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-23T01:33:07-07:00
DOI: 10.1002/wcms.1584
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- Along the allostery stream: Recent advances in computational methods for
allosteric drug discovery-
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Authors: Duan Ni; Zongtao Chai, Ying Wang, Mingyu Li, Zhengtian Yu, Yaqin Liu, Shaoyong Lu, Jian Zhang
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-21T12:49:54-07:00
DOI: 10.1002/wcms.1585
-
- Superconducting ternary hydrides under high pressure
-
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Authors: Xiaohua Zhang; Yaping Zhao, Guochun Yang
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-19T10:15:51-07:00
DOI: 10.1002/wcms.1582
-
- A unified molecular‐wide and electron density based concept of
chemical bonding-
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Authors: Ignacy Cukrowski
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-15T12:54:30-07:00
DOI: 10.1002/wcms.1579
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- Application advances of deep learning methods for de novo drug design and
molecular dynamics simulation-
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Authors: Qifeng Bai; Shuo Liu, Yanan Tian, Tingyang Xu, Antonio Jesús Banegas‐Luna, Horacio Pérez‐Sánchez, Junzhou Huang, Huanxiang Liu, Xiaojun Yao
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-14T03:48:44-07:00
DOI: 10.1002/wcms.1581
-
- Structure and dynamics of electronically excited molecular systems
-
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Authors: Susanta Mahapatra
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-10T06:50:48-07:00
DOI: 10.1002/wcms.1576
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- How to strike a conformational balance in protein force fields for
molecular dynamics simulations'-
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Authors: Wei Kang; Fan Jiang, Yun‐Dong Wu
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-05T09:55:22-07:00
DOI: 10.1002/wcms.1578
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- Density functional theory calculations of large systems: Interplay between
fragments, observables, and computational complexity-
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Authors: William Dawson; Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, Luigi Genovese
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-04T09:54:15-07:00
DOI: 10.1002/wcms.1574
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- Algorithm advances and applications of time‐dependent first‐principles
simulations for ultrafast dynamics-
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Authors: Wen‐Hao Liu; Zhi Wang, Zhang‐Hui Chen, Jun‐Wei Luo, Shu‐Shen Li, Lin‐Wang Wang
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-01T06:24:36-07:00
DOI: 10.1002/wcms.1577
-
- Deciphering the mechanical properties of B‐DNA duplex
-
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Authors: Hana Dohnalová; Filip Lankaš
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-09-27T07:43:00-07:00
DOI: 10.1002/wcms.1575
-
- Mechanisms, challenges, and opportunities of dual
Ni/photoredox‐catalyzed C(sp2)–C(sp3) cross‐couplings-
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Authors: Mingbin Yuan; Osvaldo Gutierrez
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-09-21T09:35:45-07:00
DOI: 10.1002/wcms.1573
-
- Moving in the mesoscale: Understanding the mechanics of cytoskeletal
molecular motors by combining mesoscale simulations with imaging-
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Authors: Molly S. C. Gravett; Ryan C. Cocking, Alistair P. Curd, Oliver Harlen, Joanna Leng, Stephen P. Muench, Michelle Peckham, Daniel J. Read, Jarvellis F. Rogers, Robert C. Welch, Sarah A. Harris
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-21T01:21:12-07:00
DOI: 10.1002/wcms.1570
-
- The CL&Pol polarizable force field for the simulation of ionic liquids
and eutectic solvents-
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Authors: Kateryna Goloviznina; Zheng Gong, Agilio A. H. Padua
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-17T02:45:56-07:00
DOI: 10.1002/wcms.1572
-
- RNA–ligand molecular docking: Advances and challenges
-
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Authors: Yuanzhe Zhou; Yangwei Jiang, Shi‐Jie Chen
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-16T10:11:49-07:00
DOI: 10.1002/wcms.1571
-
- Range‐separated multiconfigurational density functional theory
methods-
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Authors: Katarzyna Pernal; Michał Hapka
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-13T12:00:00-07:00
DOI: 10.1002/wcms.1566
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- Machine learning in drug design: Use of artificial intelligence to explore
the chemical structure–biological activity relationship-
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Authors: Maciej Staszak; Katarzyna Staszak, Karolina Wieszczycka, Anna Bajek, Krzysztof Roszkowski, Bartosz Tylkowski
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-06T11:17:27-07:00
DOI: 10.1002/wcms.1568
-
- Featurization strategies for protein–ligand interactions and their
applications in scoring function development-
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Authors: Guoli Xiong; Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-03T12:57:48-07:00
DOI: 10.1002/wcms.1567
-
- Learning molecular potentials with neural networks
-
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Authors: Hatice Gokcan; Olexandr Isayev
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-07-27T10:48:04-07:00
DOI: 10.1002/wcms.1564
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- The role of metal ions in G protein‐coupled receptor signalling and
drug discovery-
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Authors: Rongfeng Zou; Xueying Wang, Shu Li, H. C. Stephen Chan, Horst Vogel, Shuguang Yuan
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-07-26T04:54:20-07:00
DOI: 10.1002/wcms.1565
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- The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy
modeling-
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Authors: Samer Gozem; Anna I. Krylov
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-31T12:00:00-07:00
DOI: 10.1002/wcms.1546
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- Structure based virtual screening: Fast and slow
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Authors: Alejandro Varela‐Rial; Maciej Majewski, Gianni De Fabritiis
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-16T12:00:00-07:00
DOI: 10.1002/wcms.1544
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- Artificial intelligence advances for de novo molecular structure modeling
in cryo‐electron microscopy-
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Authors: Dong Si; Andrew Nakamura, Runbang Tang, Haowen Guan, Jie Hou, Ammaar Firozi, Renzhi Cao, Kyle Hippe, Minglei Zhao
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-15T12:00:00-07:00
DOI: 10.1002/wcms.1542
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- Computational design of two‐dimensional magnetic materials
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Authors: Naihua Miao; Zhimei Sun
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-15T12:00:00-07:00
DOI: 10.1002/wcms.1545
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- Understanding flavin electronic structure and spectra
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Authors: Rajiv K. Kar; Anne‐Frances Miller, Maria‐Andrea Mroginski
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-11T12:00:00-07:00
DOI: 10.1002/wcms.1541
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