Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Efficient Computation of the Electrostatic Component of Solvation Free Energy via a Two-Point Padé Approximation

Published:2023-07-12 Issue:15 Volume:19 Page:5142-5150
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hu Hao¹²^ORCID,Yang Weitao³^ORCID,Liu Shubin⁴⁵^ORCID

Affiliation:

1. Department of Biochemistry and Biophysics, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States

2. Polaris Quantum Biotech Inc., Suite 205, 201 W Main St., Durham, North Carolina 27701, United States

3. Department of Chemistry, Duke University, Durham, North Carolina 27708, United States

4. Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, United States

5. Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00468

Reference38 articles.

1. Free Energy Calculations

2. Hünenberger, P.; Reif, M. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities; Royal Society of Chemistry: Cambridge, UK, 2011; p 664.

3. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

4. Statistical Mechanics of Fluid Mixtures

5. Efficient estimation of free energy differences from Monte Carlo data

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