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Tag: enzymes

Modeling conformational heterogeneity in biomolecules.

Klem, H. Colorado State University 2023

Tags

allostery arynes Asymmetric Catalysis biosynthesis C-H functionalization catalysis catalytic mechanism conformational analysis conformational dynamics data-mining descriptors Design DFT-D3 Dispersion Correction dynamics enantioselecitivty enantioselectivity enzyme catalysis enzymes epigenetics featurization Gaussian GNN graph 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 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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