Protein and peptide alchemical changes: Application of computational non-equilibrium methods for free energy calculations of mutations

被引:0
|
作者
Nanda, H [1 ]
Zuckerman, DM [1 ]
Woolf, TB [1 ]
机构
[1] Johns Hopkins Univ, Sch Med, Baltimore, MD 21205 USA
关键词
D O I
暂无
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
1593
引用
收藏
页码:328A / 328A
页数:1
相关论文
共 50 条
  • [1] Evaluation of alchemical non-equilibrium free energy calculations
    Baumann, Hannah
    Mobley, David
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [2] Free energy calculations with non-equilibrium methods: applications of the Jarzynski relationship
    Xiong, Hui
    Crespo, Alejandro
    Marti, Marcelo
    Estrin, Dario
    Roitberg, Adrian E.
    THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (1-3) : 338 - 346
  • [3] Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
    Hui Xiong
    Alejandro Crespo
    Marcelo Marti
    Dario Estrin
    Adrian E. Roitberg
    Theoretical Chemistry Accounts, 2006, 116 : 338 - 346
  • [4] Calculating zeros: Non-equilibrium free energy calculations
    Oostenbrink, C
    van Gunsteren, WF
    CHEMICAL PHYSICS, 2006, 323 (01) : 102 - 108
  • [5] Non-Equilibrium Free Energy Calculations for Ligand Optimization
    Gapsys, Vytautas
    Seeliger, Daniel
    de Groot, Bert L.
    BIOPHYSICAL JOURNAL, 2012, 102 (03) : 40A - 40A
  • [6] Application of alchemical binding free energy calculations and other computational methods to aid the discovery of antibacterial drugs
    Jaber, Vivian
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [7] Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA Complexes
    Gapsys, Vytautas
    de Groot, Bert L.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (12) : 6275 - 6289
  • [8] Free energy calculations from non-equilibrium pulling simulations on a single peptide molecule.
    Xiong, H
    Cheng, HP
    Roitberg, A
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U520 - U520
  • [9] Non-equilibrium free energy methods for biomolecular simulations
    Sagui, Celeste
    Babin, Volodymyr
    Moradi, Mahmoud
    Roland, Christopher
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [10] A strategy for proline and glycine mutations to proteins with alchemical free energy calculations
    Hayes, Ryan L.
    Brooks, Charles L., III
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 42 (15) : 1088 - 1094