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Bharath Raghavan

2 results in Authors: Bharath Raghavan

Theoretical and Computational Chemistry

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco De Vivo, Paolo Carloni

Version 1 posted 29 March 2023

364

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Biological and Medicinal Chemistry

Metal Coordination and Enzymatic Reaction of the Glioma-Target R132H Isocitrate Dehydrogenase 1: Insights by Molecular Simulations

Bharath Raghavan, Marco De Vivo, Paolo Carloni

Version 1 posted 14 August 2024

145

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