Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

2011 ◽  
Vol 51 (3) ◽  
pp. 680-692 ◽  
Author(s):  
Ying Yang ◽  
Jin Qin ◽  
Huanxiang Liu ◽  
Xiaojun Yao
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Dynamics Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Qsar Studies ◽  
Raf Kinase

3D-QSAR Studies, Molecular Dynamics Simulation and Free Energy Calculation of APN Inhibitors

2015 ◽  
Vol 11 (8) ◽  
pp. 920-928 ◽  
Author(s):  
Qinglian Qu ◽  
Xianshuai Tang ◽  
Binhai Kuang ◽  
Shaohua Li ◽  
Guogang Tu
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
3D Qsar ◽  
Dynamics Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Qsar Studies

scholarly journals Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors

2017 ◽  
Vol 11 (S2) ◽  
Author(s):  
Pavithra K. Balasubramanian ◽  
Anand Balupuri ◽  
Hee-Young Kang ◽  
Seung Joo Cho
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Free Energy Calculations ◽  
Dynamics Simulation ◽  
Energy Calculations ◽  
Qsar Studies

Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2

2015 ◽  
Vol 56 ◽  
pp. 103-112 ◽  
Author(s):  
XiaoYun Wu ◽  
ShanHe Wan ◽  
GuangFa Wang ◽  
Hong Jin ◽  
ZhongHuang Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Kinase Inhibitors ◽  
Dynamics Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation
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