scholarly journals Incorporating Molecular Dynamics Simulations into Rational Drug Design: A Case Study on Influenza a Neuraminidases

10.5772/52642 ◽  
2012 ◽  
Author(s):  
Ly Le
Keyword(s):  
Molecular Dynamics ◽  
Drug Design ◽  
Molecular Dynamics Simulations ◽  
Influenza A ◽  
Rational Drug Design ◽  
Rational Drug ◽  
Dynamics Simulations

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

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