5 papers
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
Hyungro Lee, Heng Ma, Matteo Turilli +3
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing c…
Deep Generative Model Driven Protein Folding Simulation
Heng Ma, Debsindhu Bhowmik, Hyungro Lee +4
Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enab…
A comparative study of solvent dynamics in Choline Bromide aqueous solution using combination of neutron scattering technique and molecular dynamics simulation
Debsindhu Bhowmik
A comparative study between Choline and Tetra-methyl ammonium bromide is presented here. Choline which is a crucial component for our dietary requirements causes many diseases if t…
Deep diving into the comparative study of Choline dynamics using molecular dynamics simulation and neutron scattering technique
Debsindhu Bhowmik
We present here the comparative study between the dynamics Choline and Tetra-methyl ammonium bromide. This is well known that deficiency in Choline would cause many severe diseases…
Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study
I. Dhiman, U. R. Shrestha, D. Bhowmik +2
We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic di…