Effects of single-walled carbon nanotube on the conformation of human hepcidin: molecular dynamics simulation and binding free energy calculations

2018 ◽  
Vol 37 (8) ◽  
pp. 2125-2132 ◽  
Author(s):  
Reza Rasoolzadeh ◽  
Faramarz Mehrnejad ◽  
Majid Taghdir ◽  
Parichehreh Yaghmaei
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Dynamics Simulation ◽  
Single Walled Carbon Nanotube ◽  
Energy Calculations ◽  
Binding Free Energy Calculations

Assessing the ligand selectivity of sphingosine kinases using molecular dynamics and MM-PBSA binding free energy calculations

2016 ◽  
Vol 12 (4) ◽  
pp. 1174-1182 ◽  
Author(s):  
Liang Fang ◽  
Xiaojian Wang ◽  
Meiyang Xi ◽  
Tianqi Liu ◽  
Dali Yin
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Model Building ◽  
Binding Free Energy ◽  
Homology Model ◽  
Free Energy Calculations ◽  
Dynamics Simulation ◽  
Ligand Selectivity ◽  
Sphingosine Kinases ◽  
Binding Free Energy Calculations

Three residues of SK1 were identified important for selective SK1 inhibitory activity via SK2 homology model building, molecular dynamics simulation, and MM-PBSA studies.

Sign in / Sign up

Export Citation Format

Share Document