Kinetics of CO2 diffusion in human carbonic anhydrase: a study using molecular dynamics simulations and the Markov-state model

2017 ◽  
Vol 19 (18) ◽  
pp. 11690-11697 ◽  
Author(s):  
Gong Chen ◽  
Xian Kong ◽  
Diannan Lu ◽  
Jianzhong Wu ◽  
Zheng Liu
Keyword(s):  
Molecular Dynamics ◽  
Carbonic Anhydrase ◽  
Md Simulations ◽  
State Model ◽  
Markov State Model ◽  
Markov State ◽  
Co2 Diffusion ◽  
Human Carbonic Anhydrase ◽  
Dynamics Simulations ◽  
Kinetics Of

Molecular dynamics (MD) simulations, in combination with the Markov-state model (MSM), were applied to probe CO2 diffusion from an aqueous solution into the active site of human carbonic anhydrase II (hCA-II), an enzyme useful for enhanced CO2 capture and utilization.

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

Markov-state model for CO2 binding with carbonic anhydrase under confinement

2018 ◽  
Vol 148 (3) ◽  
pp. 035101 ◽  
Author(s):  
Gong Chen ◽  
Weina Xu ◽  
Diannan Lu ◽  
Jianzhong Wu ◽  
Zheng Liu
Keyword(s):  
Carbonic Anhydrase ◽  
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.

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