Structure−Activity Relationships of αS1-Casomorphin Using AM1 Calculations and Molecular Dynamics Simulations

2007 ◽  
Vol 111 (25) ◽  
pp. 7377-7383 ◽  
Author(s):  
Yng-Ching Wu ◽  
Jenn-Sen Lin ◽  
Chi-Chuan Hwang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Am1 Calculations ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Dynamics Simulations

Molecular modelling studies of sirtuin 2 inhibitors using three-dimensional structure–activity relationship analysis and molecular dynamics simulations

2015 ◽  
Vol 11 (3) ◽  
pp. 723-733 ◽  
Author(s):  
Yu-Chung Chuang ◽  
Ching-Hsun Chang ◽  
Jen-Tai Lin ◽  
Chia-Ning Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Comfa Model ◽  
Relationship Analysis ◽  
Structure Activity ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Dynamics Simulations

In this work, a CoMFA model and molecular dynamics simulations provide guidelines for drug development of SIRT2 inhibitors.

Molecular modeling studies to characterize N-phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations

2016 ◽  
Vol 12 (4) ◽  
pp. 1250-1268 ◽  
Author(s):  
Tahir Ali Chohan ◽  
Jiong-Jiong Chen ◽  
Hai-Yan Qian ◽  
You-Lu Pan ◽  
Jian-Zhong Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
3D Qsar ◽  
Structure Activity ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Dynamics Simulations

Molecular modeling simulations were carried out to understand the structure–activity and selectivity correlation of N-phenylpyrimidin-2-amines binding to CDK2 and CDK4.

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