Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies

2016 ◽  
Vol 35 (4) ◽  
pp. 868-882 ◽  
Author(s):  
Neha Chaudhary ◽  
Polamarasetty Aparoy
Keyword(s):  
Binding Energy ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Energy Decomposition ◽  
Dynamic Simulations ◽  
Energy Calculations ◽  
Binding Energy Calculations

scholarly journals Unveiling the helicity switching mechanism of a rigid two-tiered stacked architecture

RSC Advances ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 1501-1508
Author(s):  
Peng Liu ◽  
Yafei Duan ◽  
Xihui Bian ◽  
Xiaoyao Tan
Keyword(s):  
Free Energy ◽  
Molecular Dynamic ◽  
Atomic Level ◽  
Free Energy Calculations ◽  
Switching Process ◽  
Molecular Dynamic Simulations ◽  
Conformational Switching ◽  
Dynamic Simulations ◽  
Energy Calculations ◽  
Switching Mechanism

The conformational switching process of a rigid two-tiered stacked architecture has been revealed at the atomic level with the aid of molecular dynamic simulations and free-energy calculations.

Exploring the mechanism of how tvMyb2 recognizes and binds ap65-1 by molecular dynamics simulations and free energy calculations

2016 ◽  
Vol 12 (1) ◽  
pp. 76-84 ◽  
Author(s):  
Wei-Kang Li ◽  
Qing-Chuan Zheng ◽  
Hong-Xing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Free Energy Calculations ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Energy Calculations ◽  
Dynamics Simulations

Molecular dynamic simulations and MMPBSA calculations of tvMyb2-ap65-1 complex and its mutants, our work give important information to understand the interactions between tvMyb2-ap65-1.

scholarly journals Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

2021 ◽  
Vol 125 (5) ◽  
pp. 1487-1502
Author(s):  
Stephan Mohr ◽  
Felix Hoevelmann ◽  
Jonathan Wylde ◽  
Natascha Schelero ◽  
Juan Sarria ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Gas Hydrate ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations
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