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5 results in Authors: Sudip Das

Theoretical and Computational Chemistry

How and When Does an Enzyme React? Unraveling α-Amylase Catalytic Activity with Enhanced Sampling Techniques

Sudip Das, Umberto Raucci, Rui Neves, Maria Ramos, Michele Parrinello

Version 1 posted 03 April 2023

757

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Physical Chemistry

Revealing Hydrogen Bond Dynamics between Ion Pairs in Binary and Reciprocal Ionic Liquid Mixtures

Pratik Dhakal, Sudip Kumar Das, Jindal K. Shah

Version 1 posted 17 February 2022

389

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Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables

Sudip Das, Umberto Raucci, Rui P.P. Neves, Maria J. Ramos, Michele Parrinello

Version 1 posted 03 June 2024

465

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2

Citations

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

743

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A Machine Learning-Driven, Probability-Based Approach to Enzyme Catalysis

Sudip Das, Umberto Raucci, Enrico Trizio, Peilin Kang, Rui Neves, Maria Ramos, Michele Parrinello

Version 1 posted 01 April 2025

386

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