Predictive Insights into Protonation States of Key Residues in Bioenergetic Proteins Using Conventional and Constant-pH MD Simulations

被引：0
|
作者：
Lasham, Jonathan [1 ]
Sharma, Vivek [1 ,2 ]
机构：
[1] Univ Helsinki, Dept Phys, Helsinki, Finland
[2] Univ Helsinki, HiLIFE Inst Biotechnol, Helsinki, Finland
来源：
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS | 2024年 / 1865卷
关键词：
D O I：
10.1016/j.bbabio.2024.149327
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
T10 P-9
引用
收藏
页码：83 / 83
页数：1
相关论文
共 5 条
  • [1] Coupling between protonation and conformation in cytochrome c oxidase: Insights from constant-pH MD simulations
    Oliveira, A. Sofia F.
    Campos, Sara R. R.
    Baptista, Antonio M.
    Soares, Claudio M.
    BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 2016, 1857 (06): : 759 - 771
  • [2] Protonation states and ion binding in Na plus /K plus -ATPase studied by constant-pH MD
    Radak, Brian
    Rui, Huan
    Thirman, Jonathan
    Jiang, Wei
    Roux, Benoit
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [3] Constant-pH MD Simulations Portray the Protonation and Structural Behavior of Four Decapeptides Designed to Coordinate Cu2+
    Campos, Sara R. R.
    Iranzo, Olga
    Baptista, Antonio M.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (06): : 1080 - 1091
  • [4] What Is the Protonation State of Proteins in Crystals? Insights from Constant pH Molecular Dynamics Simulations
    Aho, Noora
    Groenhof, Gerrit
    Buslaev, Pavel
    JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (45): : 11124 - 11133
  • [5] Dynamical protonation of catalytic residues in endocellulase Cel7B: Insights from constant pH molecular dynamics simulations
    Maupin, C. Mark
    Granum, David
    Somisetti, Sambasivarao
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
1