scholarly journals Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model

2021 ◽  
Author(s):  
Hiroaki Hata ◽  
Duy Phuoc Tran ◽  
Mohamed Marzouk Sobeh ◽  
Akio Kitao
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Binding Free Energy ◽  
State Model ◽  
Markov State Model ◽  
Markov State

scholarly journals Unfolding mechanism of thrombin-binding aptamer revealed by molecular dynamics simulation and Markov State Model

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Xiaojun Zeng ◽  
Liyun Zhang ◽  
Xiuchan Xiao ◽  
Yuanyuan Jiang ◽  
Yanzhi Guo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
State Model ◽  
Dynamics Simulation ◽  
Markov State Model ◽  
Markov State

scholarly journals The GPCR Opsin Translocates Lipids via a Dynamic Mechanism Specified by Markov State Model Analysis of Molecular Dynamics Trajectories

2018 ◽  
Vol 114 (3) ◽  
pp. 274a
Author(s):  
Giulia Morra ◽  
Asghar M. Razavi ◽  
Kalpana Pandey ◽  
Harel Weinstein ◽  
Anant K. Menon ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Model Analysis ◽  
Dynamic Mechanism ◽  
State Model ◽  
Markov State Model ◽  
Markov State

Exploring the folding process of human βB2-crystallin using multiscale molecular dynamics and the Markov state model

2020 ◽  
Vol 22 (46) ◽  
pp. 26753-26763
Author(s):  
José-Luis Velasco-Bolom ◽  
Laura Domínguez
Keyword(s):  
Molecular Dynamics ◽  
State Model ◽  
Protein Conformations ◽  
Folding Process ◽  
Markov State Model ◽  
Markov State ◽  
Adequate Knowledge

Adequate knowledge of protein conformations is crucial for understanding their function and their association properties with other proteins.

Sign in / Sign up

Export Citation Format

Share Document