Name
Title | ||
|---|---|---|
Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods. |
Abstract | ||
|---|---|---|
The stereoselective binding of R- and S-propranolol to the metabolic enzyme cytochrome P450 2D6 and its mutant F483A was studied using various computational approaches. Previously reported free-energy differences from Hamiltonian replica exchange simulations, combined with thermodynamic integration, are compared to the one-step perturbation approach, combined with local-elevation enhanced sampling, and an excellent agreement between methods was obtained. Further, the free-energy differences are interpreted in terms of enthalpic and entropic contributions where it is shown that exactly compensating contributions obscure a molecular interpretation of differences in the affinity while various reduced terms allow a more detailed analysis, which agree with heuristic observations on the interactions. |
Year | DOI | Venue |
|---|---|---|
2014 | 10.1021/ci4006657 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
Field | DocType | Volume |
Thermodynamics,Hamiltonian (quantum mechanics),Ligand (biochemistry),Ligand,Combinatorial chemistry,Computational chemistry,Chemistry,Stereospecificity,Sampling (statistics),Thermodynamic integration,Protein structure | Journal | 54 |
Issue | ISSN | Citations |
1 | 1549-9596 | 3 |
PageRank | References | Authors |
0.50 | 13 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Balder Lai | 1 | 3 | 0.50 |
| Gabor Nagy | 2 | 336 | 20.76 |
| Jose Antonio Garate | 3 | 7 | 1.28 |
| Chris Oostenbrink | 4 | 297 | 38.41 |