An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces (vol 9, pg 5059, 2013)

被引：0

作者：

Mori, Toshifumi

Hamers, Robert J.

Pedersen, Joel A.

Cui, Qiang

机构：

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2014年 / 10卷 / 12期

关键词：

D O I：

10.1021/ct500942q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：5738 / 5738

页数：1

共 8 条

[1] An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces
Mori, Toshifumi
Hamers, Robert J.
Pedersen, Joel A.
Cui, Qiang
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (11) : 5059 - 5069
[2] Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations
Hu, Xiao
Maffucci, Irene
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CURRENT MEDICINAL CHEMISTRY, 2019, 26 (42) : 7598 - 7622
[3] Desolvation free energy field derived from boundary element continuum dielectric calculations (vol 18, pg 154, 1999)
Sulea, T
Purisima, EO
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1999, 18 (06): : 595 - 595
[4] Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy (Vol 63, Pg 2728, 2023)
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Cho, Art E.
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[5] BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations(vol 20, pg 6518, 2024)
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[6] Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex (vol 15, pg 4863-4882, 2023)
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Rufa, Dominic A.
Pulido, Ivan
Henry, Michael M.
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (02) : 990 - 991
[7] Investigation on the characteristics and mechanisms of ACE inhibitory peptides by a thorough analysis of all 8000 tripeptides via binding free energy calculation (vol 9, pg 2943, 2021)
Chen, R.
Miao, Y.
Hao, X.
Gao, B.
Ma, M.
Zhang, J. Z. H.
Wang, R.
Li, S.
He, X.
Zhang, L.
FOOD SCIENCE & NUTRITION, 2021, 9 (08): : 4687 - 4687
[8] Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis (vol 59, pg 5183, 2019)
Lagarias, Panagiotis
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