Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Adaptive-Partitioning Multilayer Dynamics Simulations: 1. On-the-Fly Switch between Two Quantum Levels of Theory

Published:2021-08-27 Issue:9 Volume:17 Page:5456-5465
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mato Joani¹^ORCID,Duster Adam W.¹,Guidez Emilie B.¹^ORCID,Lin Hai¹^ORCID

Affiliation:

1. Department of Chemistry, University of Colorado, Denver, Denver, Colorado 80217, United States

Funder

Research Corporation for Science Advancement

Nvidia

Camille and Henry Dreyfus Foundation

University of Colorado Denver

National Institute of General Medical Sciences

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.1c00556

Reference71 articles.

1. A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

2. ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase

3. Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations

4. Toward a Practical Method for Adaptive QM/MM Simulations

5. Recent progress in adaptive multiscale molecular dynamics simulations of soft matter

Cited by 10 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. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15

2. MiMiC: A high-performance framework for multiscale molecular dynamics simulations;The Journal of Chemical Physics;2024-07-11

3. Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water;Journal of Chemical Theory and Computation;2024-04-26

4. QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations;Computer Physics Communications;2024-02

5. DP/MM: A Hybrid Model for Zinc–Protein Interactions in Molecular Dynamics;The Journal of Physical Chemistry Letters;2024-01-10

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