Ab initio studies of aromatic-aromatic and aromatic-polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase.
Publication/Presentation Date
1-1-1992
Abstract
Aromatic-aromatic and aromatic-polar interactions are investigated by performing ab initio Hartree-Fock calculations. Binding energies and optimum distances between subsystems are obtained. It is found that the binding energy between two benzene rings is of 3.1 kcal/mol when correlation effects are included, while the serine aromatic complexes energies of binding range from 1.9 to 3.1 kcal/mol.
Volume
39
Issue
1
First Page
18
Last Page
23
ISSN
0367-8377
Published In/Presented At
Sapse, A. M., Schweitzer, B. S., Dicker, A. P., Bertino, J. R., & Frecer, V. (1992). Ab initio studies of aromatic-aromatic and aromatic-polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase. International journal of peptide and protein research, 39(1), 18–23. https://doi.org/10.1111/j.1399-3011.1992.tb01550.x
Disciplines
Business Administration, Management, and Operations | Health and Medical Administration | Management Sciences and Quantitative Methods
PubMedID
1299221
Department(s)
Administration and Leadership
Document Type
Article