Automated Fitting of Transition State Force Fields for Biomolecular Simulations

10 November 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


transition state force fields
enzyme transition states
force field fitting

Supplementary materials

SI data


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