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Automated Fitting of Transition State Force Fields for Biomolecular Simulations

preprint
submitted on 08.11.2020, 21:46 and posted on 10.11.2020, 13:31 by Olaf Wiest, Taylor R. Quinn, Himani Patel, Paul Helquist, Per-Ola Norrby, Kevin J. Koh, Brandon E. Haines
The application of the Quantum Guided Molecular Mechanics (Q2MM) method to transition states of enzymatic reactions to generate a transition state force field (TSFF) with the functional form of AMBER. The differences to fitting of small-molecule TSFFs and the similarities of the approach to transfer learning are discussed. The application to the transition state of the second hydride transfer in HMGCoA Reductase from Pseudomonas mevalonii is discussed.

Funding

Determination of structure, dynamics and energetics of enzyme reactions

National Institute of General Medical Sciences

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Chemistry-Biochemistry-Biology Interface (CBBI) Program at Notre Dame

National Institute of General Medical Sciences

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History

Email Address of Submitting Author

owiest@nd.edu

Institution

University of Notre Dame

Country

USA

ORCID For Submitting Author

0000-0001-9316-7720

Declaration of Conflict of Interest

no conflict of interest

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