Aryan Hegde

3 Questions 4 Answers 0 Followers

Questions related from Aryan Hegde

Which software is best for predicting backbone chemical shifts of a protein or peptide with several chains, i.e. fibrils?

I know that SPARTA and ChemShift applications work best for predicting backbone chemical shifts of proteins and peptides. However, it doesn't work if there are multiple chains of the molecule. I...

15 March 2021 8,779 2 View

How to model or build a peptide self-assembly for MD simulation?

I am interested in peptide self-assembly study by MD simulation. The peptide self-assembles into fibrils at low pH. I use Avogadro program build the peptide monomer in an extended conformation....

12 March 2021 629 1 View

Why does the total energy keep increasing during MD simulation (NVT)?

I would like to study the dynamics of few acetone molecules within the crystal of a metal complex. I am using CASTEP program for my molecular dynamics simulations (NVT frame work). I froze...

11 March 2021 9,240 8 View