[gmx-users] bindng energy & H bond energy calculation
Ravi Raja Merugu
raviraja.merugu at gmail.com
Tue Jul 3 08:24:32 CEST 2012
Can any one help e regarding
1.) I want to find the binding energy of ligand with the protein , and
2.) Hydrogen Bond energy of the protein ligand interactions (for
H-bond ).. and
3 ) if possible H bond distances along the time scale(say 10ns).
Is there any way
4 ) to measure the contribution of hydrophobic / philic interactions
of the protein active site with ligands binding energy..
5) to calculate the distance between the residues(let say Tyr and Arg)
in my protein. (Actually I want to check a key interaction between
Thanks in advance.
Ravi Raja Tejasvi
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