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

Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

2018 ◽  
pp. 1-16
Author(s):  
Panagiotis Lagarias ◽  
Youness Elkhou ◽  
Jayson Vedad ◽  
Athina Konstantinidi ◽  
Adam A. Profit ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Drug Design ◽  
Molecular Dynamics Simulations ◽  
Rational Drug Design ◽  
Rational Drug ◽  
Bioactive Molecule ◽  
Dynamics Simulations

An efficient strategy for digging protein-protein interactions for rational drug design - A case study with HIF-1α/VHL

2021 ◽  
pp. 113871
Author(s):  
Xin Xue ◽  
Ji-Bo Kang ◽  
Xiao Yang ◽  
Nan Li ◽  
Liang Chang ◽  
...  
Keyword(s):  
Drug Design ◽  
Protein Interactions ◽  
Rational Drug Design ◽  
Protein Protein Interactions ◽  
Efficient Strategy ◽  
Rational Drug

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.

Restrained molecular dynamics simulations of HIV-1 protease: The first step in validating a new target for drug design

Biopolymers ◽  
2006 ◽  
Vol 82 (3) ◽  
pp. 272-284 ◽  
Author(s):  
Alexander L. Perryman ◽  
Jung-Hsin Lin ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Drug Design ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Hiv 1 ◽  
Restrained Molecular Dynamics
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