DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling

Published:2023-01-31 Issue:4 Volume:19 Page:1342-1359
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ojha Anupam Anand¹^ORCID,Thakur Saumya²,Ahn Surl-Hee³^ORCID,Amaro Rommie E.¹^ORCID

Affiliation:

1. Department of Chemistry, University of California San Diego, La Jolla, California92093, United States

2. Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, Maharashtra400076, India

3. Department of Chemical Engineering, University of California Davis, Davis, California95616, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00282

Reference106 articles.

1. Molecular dynamics simulations and drug discovery

2. Molecular dynamics simulations in biology

3. Molecular dynamics simulations of biomolecules

4. Molecular Dynamics and Monte Carlo Calculations in Statistical Mechanics

5. Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

Cited by 9 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Supercomputing in the biological sciences: Toward Zettascale and Yottascale simulations;Current Opinion in Structural Biology;2024-10

2. BAD-NEUS: Rapidly converging trajectory stratification;The Journal of Chemical Physics;2024-08-26

3. Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction;Journal of Chemical Theory and Computation;2024-02-23

4. Adaptive Sampling Methods for Molecular Dynamics in the Era of Machine Learning;The Journal of Physical Chemistry B;2023-12-11

5. Enhanced sampling in molecular dynamics simulations and their latest applications—A review;Nano Research;2023-12

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3