Publications by authors named "Bharath Raghavan"

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Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations.
Bharath Raghavan, Marco De Vivo, Paolo Carloni

PLoS One· June 2025

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MiMiC: A high-performance framework for multiscale molecular dynamics simulations.
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K Johnson, David Carrasco-Busturia, Bharath Raghavan

J Chem Phys· July 2024

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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi

J Chem Inf Model· June 2023

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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations.
Bharath Raghavan, Florian K Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti

J Chem Inf Model· March 2023

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