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Towards More Physical Models of Enzyme Active Sites Using Quantum Mechanics

/wp-content/uploads/2021/02/clear.png 0 0 Alex Platt /wp-content/uploads/2021/02/clear.png Alex Platt2026-01-21 18:52:152026-02-02 16:19:16Towards More Physical Models of Enzyme Active Sites Using Quantum Mechanics

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allostery arynes Asymmetric Catalysis biosynthesis C-H functionalization catalysis catalytic mechanism computation conformational analysis conformational dynamics data-mining descriptors Design DFT-D3 Dispersion Correction dynamics enantioselecitivty enantioselectivity enzyme catalysis enzymes epigenetics featurization Gaussian GNN graph network graph neural network H-bonding heterocycles Informatics ion-pairing Kinetic Isotope Effect kinetics machine learning mechanism molecular features natural products nmr non-covalent interactions Noncovalent Interactions oniom ions parameters photocatalysis photochemistry physical organic descriptors prediction python Quasiharmonic regioselectivity site-selecitivity site-selectivity software stereoselectivity Structure-Selectivity Relationships structure prediction thermochemistry Vibrational Entropy

Paton Research Group

Department of Chemistry
Colorado State University
1301 Center Avenue
Ft. Collins, CO 80523-1872
patonlab@colostate.edu

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