AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

1995 ◽  
Vol 91 (1-3) ◽  
pp. 1-41 ◽  
Author(s):  
David A. Pearlman ◽  
David A. Case ◽  
James W. Caldwell ◽  
Wilson S. Ross ◽  
Thomas E. Cheatham ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Mechanics ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Computer Programs ◽  
Free Energy Calculations ◽  
Mode Analysis ◽  
Energy Calculations ◽  
Energetic Properties

scholarly journals Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

2015 ◽  
Vol 7 (17) ◽  
pp. 2317-2331 ◽  
Author(s):  
Gautier Moroy ◽  
Olivier Sperandio ◽  
Shakti Rielland ◽  
Saurabh Khemka ◽  
Karen Druart ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Molecular Dynamics Simulations ◽  
Normal Mode ◽  
Normal Mode Analysis ◽  
Mode Analysis ◽  
Conformational Ensemble ◽  
Dynamics Simulations

scholarly journals Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations

2015 ◽  
Vol 11 (2) ◽  
pp. 124-136 ◽  
Author(s):  
Luis Coronel ◽  
Jose Granadino-Roldán ◽  
Marta Pinto ◽  
Maria Tomas ◽  
Maria Pujol ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Allosteric Inhibitors ◽  
Energy Calculations ◽  
Raf Kinase ◽  
Insight Into
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