217 citations · 522 across the 7 of their papers we have counts for
7 papers
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes
Vaibhav Bihani, Sahil Manchanda, Srikanth Sastry +2
Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, ma…
Liquid-Liquid Phase Transition in Supercooled Silicon
Vishwas V. Vasisht, Srikanth Sastry
We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dyn…
Competition between folding and aggregation in a model for protein solutions
Moumita Maiti, Madan Rao, Srikanth Sastry
We study the thermodynamic and kinetic consequences of the competition between single-protein folding and protein-protein aggregation using a phenomenological model, in which the p…
Glass transition in biomolecules and the liquid-liquid critical point of water
P. Kumar, Z. Yan, L. Xu +5
Using molecular dynamics simulations, we investigate the relation between the dynamic transitions of biomolecules (lysozyme and DNA) and the dynamic and thermodynamic properties of…
Inherent Structure Approach to the Study of Glass Forming Liquids
Srikanth Sastry
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid sample…
Thermodynamic and structural aspects of the potential energy surface of simulated water
Francis W. Starr, Srikanth Sastry, Emilia La Nave +3
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model li…