24 citations · 112 across the 10 of their papers we have counts for
10 papers
Simulation of Noncircular Rigid Bodies: Machine Learning Based Overlap Calculation Technique with System Size Independent Computational Cost
Saientan Bag
Standard molecular dynamics (MD) and Monte Carlo (MC) simulation deals with spherical particles. Extending these standard simulation methodologies to the non-spherical cases is non…
Machine-Learning-Assisted Investigation of the Diffusion of Hydrogen in Brine by Performing Molecular Dynamics Simulation
Sree Harsha Bhimineni, Tianhang Zhou, Saeed Mahmoodpour +5
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of sal…
Interaction from Structure using Machine Learning: in and out of Equilibrium
Saientan Bag, Rituparno Mandal
Prediction of pair potential given a typical configuration of an interacting classical system is a difficult inverse problem. There exists no exact result that can predict the pote…
Fine-tuning the DNA conductance by intercalation of drug molecules
Abhishek Aggarwal, Anil Kumar Sahoo, Saientan Bag +3
In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio c…
DNA versus RNA -- which shows higher electronic conduction?
Abhishek Aggarwal, Saientan Bag, Ravindra Venkatramani +2
In this study, we compare the charge transport properties of multiple (double stranded) dsRNA sequences with corresponding dsDNA sequences. Recent studies have presented a contradi…
Overstretching of B-DNA with various pulling protocols: Appearance of structural polymorphism and S-DNA
Ashok Garai, Santosh Mogurampelly, Saientan Bag +1
We report a structural polymorphism of the S-DNA when a canonical B-DNA is stretched under different pulling protocols and provide a fundamental molecular understanding of the DNA…