![]() |
Wiley Interdisciplinary Reviews : Computational Molecular Science
Journal Prestige (SJR): 5.698 ![]() Citation Impact (citeScore): 14 Number of Followers: 4 ![]() ISSN (Print) 1759-0876 - ISSN (Online) 1759-0884 Published by John Wiley and Sons ![]() |
- Issue Information
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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)
-
- CORRIGENDUM
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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)
-
- Cover Image, Volume 12, Issue 2
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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)
-
- Machine learning solutions for predicting protein–protein
interactions-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Free and open source software for computational chemistry education
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Diffusion Monte Carlo approaches for studying nuclear quantum effects in
fluxional molecules-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Time‐dependent density matrix renormalization group method for quantum
dynamics in complex systems-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Catalyst design within asymmetric organocatalysis
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Structure–function relationship of long noncoding RNAs: Advances and
challenges-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Imliyangla Longkumer; Seema Mishra
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-16T01:38:53-07:00
DOI: 10.1002/wcms.1609
-
- Power of stochastic kinetic models: From biological signaling and
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Beyond energetic and scalar measures: Next generation quantum theory of
atoms in molecules-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Software update: The ORCA program system—Version 5.0
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Frank Neese
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-07T11:23:52-08:00
DOI: 10.1002/wcms.1606
-
- Machine intelligence for chemical reaction space
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- From quantum‐derived principles underlying cysteine reactivity to
combating the COVID‐19 pandemic-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Generative models for molecular discovery: Recent advances and challenges
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Vibrational spectroscopy by means of first‐principles molecular
dynamics simulations-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Edward Ditler; Sandra Luber
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-03-01T12:50:15-08:00
DOI: 10.1002/wcms.1605
-
- A review of molecular representation in the age of machine learning
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Using machine‐learning‐driven approaches to boost
hot‐spot's knowledge-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Deep learning for drug repurposing: Methods, databases, and applications
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Molecular electrostatic potential analysis: A powerful tool to interpret
and predict chemical reactivity-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- A journey toward the heaven of chemical fidelity of intermolecular force
fields-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- libwfa: Wavefunction analysis tools for excited and open‐shell
electronic states-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Simulation of deep eutectic solvents: Progress to promises
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Caroline Velez; Orlando Acevedo
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2022-01-11T04:38:57-08:00
DOI: 10.1002/wcms.1598
-
- Machine learning activation energies of chemical reactions
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- The hierarchy of Davydov's Ansätze and its applications
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Wielding the power of interactive molecular simulations
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Multiscale computations and artificial intelligent models of
electrochemical performance in Li‐ion battery materials-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Emerging quantum computing algorithms for quantum chemistry
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Computational mechanistic study in organometallic catalysis: Why
prediction is still a challenge-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Structures and electronic properties of functional molecules on metal
substrates: From single molecule to self‐assemblies-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- The repetitive local sampling and the local distribution theory
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Along the allostery stream: Recent advances in computational methods for
allosteric drug discovery-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Ignacy Cukrowski
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-15T12:54:30-07:00
DOI: 10.1002/wcms.1579
-
- Application advances of deep learning methods for de novo drug design and
molecular dynamics simulation-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Susanta Mahapatra
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-10-10T06:50:48-07:00
DOI: 10.1002/wcms.1576
-
- How to strike a conformational balance in protein force fields for
molecular dynamics simulations'-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Density functional theory calculations of large systems: Interplay between
fragments, observables, and computational complexity-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Algorithm advances and applications of time‐dependent first‐principles
simulations for ultrafast dynamics-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Katarzyna Pernal; Michał Hapka
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-08-13T12:00:00-07:00
DOI: 10.1002/wcms.1566
-
- Machine learning in drug design: Use of artificial intelligence to explore
the chemical structure–biological activity relationship-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Hatice Gokcan; Olexandr Isayev
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-07-27T10:48:04-07:00
DOI: 10.1002/wcms.1564
-
- The role of metal ions in G protein‐coupled receptor signalling and
drug discovery-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy
modeling-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Structure based virtual screening: Fast and slow
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Artificial intelligence advances for de novo molecular structure modeling
in cryo‐electron microscopy-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-
- Computational design of two‐dimensional magnetic materials
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
Authors: Naihua Miao; Zhimei Sun
Abstract: WIREs Computational Molecular Science, EarlyView.
PubDate: 2021-05-15T12:00:00-07:00
DOI: 10.1002/wcms.1545
-
- Understanding flavin electronic structure and spectra
-
Free pre-print version: Loading...Rate this result: What is this?Please help us test our new pre-print finding feature by giving the pre-print link a rating.
A 5 star rating indicates the linked pre-print has the exact same content as the published article.
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
-