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Questions related from Navaneet Chaturvedi
Hi I need to calculate volume of water between 2 monomer interfaces. My protein of interest is a trimer and each monomer faces its interface to other monomer. I want volume of water or number of...
05 May 2017 5,296 0 View
Dear gmx user I am Gromacs version 4.6.7 user. I am working on a protein which has Ub (Ubiquitin) binding domain having strong affinity for Ub. On one side, protein has ubiquitin binding domain...
09 September 2016 3,761 7 View
Hi all, If pKa value or binding constant of a metal ion is given so How can I calculate 12-6 Lennard-Jones (LJ) Nonbonded parameter for metal ion. I need to try this parameter for my test...
08 August 2016 4,729 4 View
HI I have attached Ubiquitin (Ub) C-term Gly to N-term Lys of a substrate protein via iso-peptide bond [C---NZ] (for ubiquitination) using Pymol and Coot. But when I do energy minimization,...
05 May 2016 4,619 2 View
Hi All I have crystal structure of my ligand and I need to know the similar ligand structures from ligand database. Is there any tool/server which performs ligand structural alignment for my...
09 September 2015 3,969 7 View
Hi 1. I have four zinc ions within one protein system. I want to use a bonded model so that they could not fly out from my protein during simulation. Is there any documentation on the parameters...
09 September 2015 621 0 View
Dear Scientists I want to make system for protein ligand complex for simulation study on Gromacs 4.5.6. I follow Justin tutorial...
05 May 2015 4,813 1 View
Hi I am working on Gromacs 4.5.6 and system contains protein+sol+Ligand. I have to neutralize the system by adding NA and CL but when I use parameter file ions.mdp (attached), the following...
05 May 2015 9,060 7 View
I have attached flexible linker to a protein but found some unusual bonds (at attachment point 3-4 extra bonds found in attaching amino acid residue) at the point of attachment, I used coot for...
04 April 2015 828 4 View