Výsledky vyhledávání - "Andreas Schoeller"

Exploring Routes to Enhance the Calculation of Free Energy Differences via Nonequilibrium Work SQM/MM Switching Simulations by Using Hybrid Charge Intermediates Between MM and SQM Level of Theory or Non-linear Switching Schemes

Autor: Andreas Schoeller, H Lee Woodcock, Stefan Boresch

Nonequilibrium work switching simulations and Jarzynski’s equation are a reliable method to compute free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular me

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32b3c4f29274dbeb2ba026db7297a083
https://doi.org/10.20944/preprints202303.0483.v1

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