Predictions of Binding of a Diverse Set of Ligands to Gelatinase-A by a Combination of Molecular Dynamics and Continuum Solvent Models
- 30 April 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 106 (21) , 5527-5535
- https://doi.org/10.1021/jp015516z
Abstract
No abstract availableKeywords
This publication has 39 references indexed in Scilit:
- Affinity and Specificity of Serine Endopeptidase-Protein Inhibitor Interactions: Empirical Free Energy Calculations Based on X-ray Crystallographic StructuresJournal of Molecular Biology, 1993
- Free energy calculations: Applications to chemical and biochemical phenomenaChemical Reviews, 1993
- Partitioning of free energy contributions in the estimation of binding constants: residual motions and consequences for amide-amide hydrogen bond strengthsJournal of the American Chemical Society, 1992
- Computational AlchemyAnnual Review of Physical Chemistry, 1992
- Definition and display of steric, hydrophobic, and hydrogen bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug designJournal of Medicinal Chemistry, 1992
- Calculation of the free energy of association for protein complexesProtein Science, 1992
- Efficient electrocatalytic and stoichiometric oxidative cleavage of DNA by oxoruthenium(IV)Journal of the American Chemical Society, 1991
- Semianalytical treatment of solvation for molecular mechanics and dynamicsJournal of the American Chemical Society, 1990
- On the attribution of binding energy in antigen-antibody complexes McPC 603, D1.3, and HyHEL-5Biochemistry, 1989
- Free energy calculations: a breakthrough for modeling organic chemistry in solutionAccounts of Chemical Research, 1989