Efficient optimization of enzyme inhibitors via free energy calculations

被引:0
|
作者
Jorgensen, William L. [1 ]
机构
[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
106-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations
    Cano-Gonzalez, Lucia
    Espinosa-Mendoza, Johan D.
    Matadamas-Martinez, Felix
    Romero-Velasquez, Ariana
    Flores-Ramos, Miguel
    Colorado-Pablo, Luis Fernando
    Cerbon-Cervantes, Marco Antonio
    Castillo, Rafael
    Gonzalez-Sanchez, Ignacio
    Yepez-Mulia, Lilian
    Hernandez-Campos, Alicia
    Aguayo-Ortiz, Rodrigo
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (22) : 7228 - 7238
  • [22] An efficient, path-independent method for free-energy calculations
    Tyka, Michael D.
    Clarke, Anthony R.
    Sessions, Richard B.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (34): : 17212 - 17220
  • [23] Efficient and flexible algorithm for free energy calculations using the λ-dynamics approach
    Guo, Z
    Brooks, CL
    Kong, X
    JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (11): : 2032 - 2036
  • [24] Ab Initio QM/MM and free energy calculations of enzyme reactions.
    Zhang, YK
    Liu, HY
    Yang, WT
    COMPUTATIONAL METHODS FOR MACROMOLECULES: CHALLENGES AND APPLICATIONS, 2002, 24 : 333 - +
  • [25] COMP 78-Free-energy calculations for drug lead optimization
    Jorgensen, William L.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [26] Development of HIV inhibitors targeting cyclophilin A guided by free energy perturbation calculations
    Acevedo, Orlando
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [27] Modeling molecular recognition: Free energy calculations for inhibitors binding to protein kinases
    Chen, Wei
    Huang, Yu-ming
    Tang, Zhiye
    Chang, Chia-En
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [28] Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations
    Luo Fang
    Gao Jian
    Cheng Yuan-Hua
    Cui Wei
    Ji Ming-Juan
    ACTA PHYSICO-CHIMICA SINICA, 2012, 28 (09) : 2191 - 2201
  • [29] Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations
    Shen, Mingyun
    Zhou, Shunye
    Li, Youyong
    Pan, Peichen
    Zhang, Liling
    Hou, Tingjun
    MOLECULAR BIOSYSTEMS, 2013, 9 (03) : 361 - 374
  • [30] Understanding Protein-Membrane Interactions via Free Energy Calculations
    Jambeck, Joakim P. M.
    Lyubartsev, Alexander P.
    BIOPHYSICAL JOURNAL, 2014, 106 (02) : 17A - 17A