Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations

被引：0
|
作者：
Wang, Bo [1 ]
Li, Liwei [2 ]
Meroueh, Samy O. [1 ,2 ]
机构：
[1] Indiana Univ Purdue Univ Indianapolis, Dept Chem & Chem Biol, Indianapolis, IN USA
[2] Indiana Univ, Dept Biochem & Mol Biol, Bloomington, IN 47405 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2013年 / 246卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
152-MEDI
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Modeling molecular recognition: Free energy calculations for ligand-protein binding
    Chen, Wei
    Tang, Zhiye
    Chang, Chia-En
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [22] Exploring the Molecular Design of Protein Interaction Sites with Molecular Dynamics Simulations and Free Energy Calculations
    Liang, Shide
    Li, Liwei
    Hsu, Wei-Lun
    Pilcher, Meaghan N.
    Uversky, Vladimir
    Zhou, Yaoqi
    Dunker, A. Keith
    Meroueh, Samy O.
    BIOCHEMISTRY, 2009, 48 (02) : 399 - 414
  • [23] Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation
    Fukunishi, Yoshifumi
    Nakamura, Haruki
    PHARMACEUTICALS, 2012, 5 (10): : 1064 - 1079
  • [24] Coarse-Grained Molecular Dynamics Simulations of Protein-Ligand Binding
    Negami, Tatsuki
    Shimizu, Kentaro
    Terada, Tohru
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (25) : 1835 - 1845
  • [25] Breaking the millisecond barrier in molecular dynamics simulations of protein-ligand unbinding
    Tiwary, Pratyush
    Parrinello, Michele
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [26] Molecular recognition by proteins: Protein-ligand interactions from a structural perspective
    Wallace, AC
    Laskowski, RA
    Singh, J
    Thornton, JM
    BIOCHEMICAL SOCIETY TRANSACTIONS, 1996, 24 (01) : 280 - 284
  • [27] Interactions between indole and lipid bilayers studied by molecular dynamics and free energy calculations
    Grossfield, A
    Woolf, TB
    BIOPHYSICAL JOURNAL, 2000, 78 (01) : 324A - 324A
  • [28] An end-point method for calculating free energy differences in molecular systems
    Ytreberg, M
    Zuckerman, DM
    BIOPHYSICAL JOURNAL, 2005, 88 (01) : 512A - 513A
  • [29] Binding of organic cations to a cyclophane host as studied with molecular dynamics simulations and free energy calculations
    Eriksson, MAL
    Morgantini, PY
    Kollman, PA
    JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (21): : 4474 - 4480
  • [30] Evaluation of the Performance of Four Molecular Docking Programs on a Diverse Set of Protein-Ligand Complexes
    Li, Xun
    Li, Yan
    Cheng, Tiejun
    Liu, Zhihai
    Wang, Renxiao
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (11) : 2109 - 2125
12345