Free energy perturbation simulations of the inhibition of thermolysin: prediction of the free energy of binding of a new inhibitor
- 1 July 1989
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 111 (15) , 5649-5658
- https://doi.org/10.1021/ja00197a022
Abstract
No abstract availableKeywords
This publication has 10 references indexed in Scilit:
- Probing the salt bridge in the dihydrofolate reductase-methotrexate complex by using the coordinate-coupled free-energy perturbation method.Proceedings of the National Academy of Sciences, 1988
- Possible role for water dissociation in the slow binding of phosphorus-containing transition-state-analog inhibitors of thermolysinBiochemistry, 1987
- Free Energy Calculations by Computer SimulationScience, 1987
- An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of methanol .fwdarw. ethane, oxonium .fwdarw. ammonium, glycine .fwdarw. alanine, and alanine .fwdarw. phenylalanine in aqueous solution and to H3O+(H2O)3 .fwdarw. NH4+(H2O)3 in the gas phaseJournal of the American Chemical Society, 1987
- Structures of Two Thermolysin-Inhibitor Complexes That Differ by a Single Hydrogen BondScience, 1987
- Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor ComplexScience, 1987
- Evaluation of Intrinsic Binding Energy from a Hydrogen Bonding Group in an Enzyme InhibitorScience, 1987
- Ligand-receptor interactionsComputers & Chemistry, 1984
- Affinities of phosphoric acids, esters, and amides for solvent waterJournal of the American Chemical Society, 1983
- Structure of thermolysin refined at 1.6 Å resolutionJournal of Molecular Biology, 1982