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Metadynamics

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2 results in Keywords: Metadynamics

Theoretical and Computational Chemistry

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway

Debabrata Pramanik, Aiswarya Pawar, Sudip Roy, Jayant K Singh

Version 1 posted 30 September 2021

311

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Chemical Engineering and Industrial Chemistry

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration

Francesco Serse, Antoniu Bjola, Matteo Salvalaglio, Matteo Pelucchi

Version 1 posted 10 April 2024

349

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1

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