Atomistic investigation on the kinetics behavior of vapour adsorption and cluster evolutions using statistical rate theory approach

2021 ◽  
Author(s):  
Xiang Wei ◽  
Chunmei Wu ◽  
Yourong Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solid Surface ◽  
Rate Theory ◽  
Theoretical Studies ◽  
Theory Approach ◽  
Statistical Rate Theory ◽  
Vapour Adsorption ◽  
Isothermal System ◽  
Dynamics Simulations

The kinetics behavior of vapor adsorption on solid surface in an isobaric-isothermal system are investigated by means of molecular dynamics simulations combined with theoretical studies through statistical rate theory approach....

Theoretical studies on FGFR isoform selectivity of FGFR1/FGFR4 inhibitors by molecular dynamics simulations and free energy calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3649-3659 ◽  
Author(s):  
Weitao Fu ◽  
Lingfeng Chen ◽  
Zhe Wang ◽  
Yanting Kang ◽  
Chao Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Theoretical Studies ◽  
Energy Calculations ◽  
Isoform Selectivity ◽  
Dynamics Simulations

Revealing the FGFR isoform selectivity of FGFR1/FGFR4 inhibitorsviamolecular dynamics simulations.

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