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I have studied the structural changes of a protein in 3 different concentrations of ionic liquids (50 mM, 500 mM, and 1M). On analysis of the RDF plots, I find that the magnitude of the RDF plot...
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Dear all, I am trying to calculate the number of water molecules at a distance of 0.35A from the protein. I used two gmx select GROMACS codes which have given me different answers. 1. gmx_mpi...
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Hi, I am studying the stabilization of proteins using different solvents using GROMACS. Attached is the RDF of the cation (black) and anion (red) around the protein. I used "gmx_mpi rdf com rdf...
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I have been studying the conformational changes and stability of proteins in different solvents using MolecularDynamic Simulations. Wonder whether changes in activity of enzymes could also be...
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I am trying to generate the optimised structure of cation- 1-Butyl-3-methylimidazolium (Bmim) in GAMESS. I used the basis set of 6-31 G (d,p) and GAMESS was successful with the "Eqilibrium...
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