Free-Energy Calculations of Protein-Ligand Cation-π and Amino-π Interactions: From Vacuum to Proteinlike Environments

被引：0
|
作者：
机构：
[1] Biot, Christophe
[2] Buisine, Eric
[3] Rooman, Marianne
来源：
Biot, C. (cbiot@ulb.ac.be) | 1600年 / American Chemical Society卷 / 125期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
51
引用
收藏
相关论文
共 50 条
  • [41] BRIDGE: An Open Platform for Reproducible Protein-Ligand Simulations and Free Energy of Binding Calculations
    Senapathi, Tharindu
    Barnett, Christopher B.
    Naidoo, Kevin J.
    BIO-PROTOCOL, 2020, 10 (17):
  • [42] Equilibration of buried water molecules to enhance protein-ligand binding free energy calculations
    Ben-Shalom, Ido
    Lin, Charles
    Kurtzman, Tom
    Walker, Ross
    Gilson, Michael
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [43] Design of protein-ligand interactions using free energy analysis of conformational ensembles.
    Bryce, RA
    Bonnet, P
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U301 - U301
  • [44] Free-Energy Landscape Analysis of Protein-Ligand Binding: The Case of Human Glutathione Transferase A1
    Nicolai, Adrien
    Petiot, Nicolas
    Grassein, Paul
    Delarue, Patrice
    Neiers, Fabrice
    Senet, Patrick
    APPLIED SCIENCES-BASEL, 2022, 12 (16):
  • [45] Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses
    Yu, Yang
    Wang, Zhe
    Wang, Lingling
    Tian, Sheng
    Hou, Tingjun
    Sun, Huiyong
    JOURNAL OF CHEMINFORMATICS, 2022, 14 (01)
  • [46] Recent Advances in Protein-Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy
    Dubey, Kshatresh Dutta
    Tiwari, Rakesh Kumar
    Ojha, Rajendra Prasad
    CURRENT COMPUTER-AIDED DRUG DESIGN, 2013, 9 (04) : 518 - 531
  • [47] Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation
    Germano Heinzelmann
    Michael K. Gilson
    Scientific Reports, 11
  • [48] Redox Potentials of Protein Disulfide Bonds from Free-Energy Calculations
    Li, Wenjin
    Baldus, Ilona B.
    Graeter, Frauke
    JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 119 (17): : 5386 - 5391
  • [49] Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation
    Heinzelmann, Germano
    Gilson, Michael K.
    SCIENTIFIC REPORTS, 2021, 11 (01)
  • [50] Insights from Free-Energy Calculations: Protein Conformational Equilibrium, Driving Forces, and Ligand-Binding Modes
    Huang, Yu-ming M.
    Chen, Wei
    Potter, Michael J.
    Chang, Chia-en A.
    BIOPHYSICAL JOURNAL, 2012, 103 (02) : 342 - 351
12345