Cracking the Code of Phosphate Catalysis: A Computational Approach Using QM, MM, and ML  Page description

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Details of project

  
Identifier
151479
Type EXCELLENCE
Principal investigator Rosta, Edina
Title in Hungarian Foszfát katalízis kódjának feltörése: QM, MM és ML módszerekkel
Title in English Cracking the Code of Phosphate Catalysis: A Computational Approach Using QM, MM, and ML
Keywords in Hungarian QM/MM, biomolekuláris szimulációk, enzimreakció mechanizmus, konformációs állapotok feltérképezése, mély gépi tanulás
Keywords in English QM/MM, biomolecular simulations, enzyme reaction mechanism, enhanced sampling, machine learning
Discipline
Physical chemistry and theoretical chemistry (Research Council)80 %
Biophysics (Research Council)20 %
Panel EXCELLENCE proposals
Department or equivalent Institute of Chemistry (Eötvös Loránd University)
Starting date 2025-01-01
Closing date 2026-12-31
Funding (in million HUF) 50.250
FTE (full time equivalent) 0.80
state running project




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