Search

5 results in Authors: Dhiman Ray

Theoretical and Computational Chemistry

A Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations

Dhiman Ray, Sudip Das, Umberto Raucci

Version 2 posted 19 March 2024

664

Downloads

Theoretical and Computational Chemistry

Enhanced Sampling with Sub-optimal Collective Variables: Reconciling Accuracy and Convergence Speed

Dhiman Ray, Valerio Rizzi

Version 2 posted 13 December 2024

336

Downloads

Theoretical and Computational Chemistry

Integrating Path Sampling with Enhanced Sampling for Rare-event Kinetics

Version 1 posted 18 September 2024

266

Downloads

Theoretical and Computational Chemistry

Acceleration with Interpretability: Surrogate Model Based Collective Variable for Enhanced Sampling

Sompriya Chatterjee, Dhiman Ray

Version 1 posted 27 November 2024

234

Downloads

Theoretical and Computational Chemistry

Discriminant Analysis Optimizes Progress Coordinate in Weighted Ensemble Simulations of Rare Event Kinetics

Praveen Ranganath Prabhakar, Dhiman Ray, Ioan Andricioaei

Version 1 posted 26 November 2024

173

Downloads