Difference in the binding mechanisms of ABT-263/43b with Bcl-xL/Bcl-2: computational perspective on the accurate binding free energy analysis

2021 ◽  
Vol 27 (11) ◽  
Author(s):  
Hao Li ◽  
Shuheng Dong ◽  
Lili Duan
Keyword(s):  
Free Energy ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Computational Perspective ◽  
Free Energy Analysis ◽  
Binding Mechanisms

Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin

2011 ◽  
Vol 17 (11) ◽  
pp. 2805-2816 ◽  
Author(s):  
Mathew Varghese Koonammackal ◽  
Unnikrishnan Viswambharan Nair Nellipparambil ◽  
Chellappanpillai Sudarsanakumar
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Minor Groove ◽  
Dna Minor Groove ◽  
Dynamics Simulations ◽  
Free Energy Analysis

scholarly journals COMP-17. BINDING FREE ENERGY ANALYSIS OF PROGRAMMED CELL DEATH PROTEIN PD1 TO ITS LIGAND PD-L1

2018 ◽  
Vol 20 (suppl_6) ◽  
pp. vi67-vi67
Author(s):  
Peter Pan ◽  
Alireza Tafazzol ◽  
Xianwei Zhang ◽  
Yong Duan
Keyword(s):  
Cell Death ◽  
Free Energy ◽  
Programmed Cell Death ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Free Energy Analysis ◽  
Cell Death Protein

scholarly journals Binding Free Energy Analysis of Programmed Cell Death Protein PD1 to its Ligand PD-L1

2019 ◽  
Vol 116 (3) ◽  
pp. 477a
Author(s):  
Peter C. Pan ◽  
Alireza Tafazzol ◽  
Xianwei Zhang ◽  
Yong Duan
Keyword(s):  
Cell Death ◽  
Free Energy ◽  
Programmed Cell Death ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Free Energy Analysis ◽  
Cell Death Protein

Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis

2016 ◽  
Vol 12 (11) ◽  
pp. 3396-3406 ◽  
Author(s):  
Juan Wang ◽  
Mao Shu ◽  
Yuanqiang Wang ◽  
Yong Hu ◽  
Yuanliang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Rational Drug Design ◽  
Dynamics Simulation ◽  
Rational Drug ◽  
Combined Strategy ◽  
Free Energy Analysis

Employing the combined strategy to identify novel CCR5 inhibitors and provide a basis for rational drug design.

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