How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation
Author:
Publisher
Elsevier BV
Subject
General Physics and Astronomy,Hardware and Architecture
Reference22 articles.
1. Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
3. Escaping free-energy minima
4. Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach
5. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
Cited by 5 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. Artificial Intelligence Enhanced Molecular Simulations;Journal of Chemical Theory and Computation;2023-06-26
2. Free energy landscape of wrapping of lipid nanocluster by polysaccharides;Biophysical Chemistry;2023-03
3. Solving CNLS problems using Levenberg-Marquardt algorithm: A new fitting strategy combining limits and a symbolic Jacobian matrix;Journal of Electroanalytical Chemistry;2020-06
4. PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python;Journal of Open Source Software;2019-10-11
5. Analysis Libraries for Molecular Trajectories: A Cross-Language Synopsis;Methods in Molecular Biology;2019
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