Huang, D; Caflisch, A (2011). Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem, 6(9):1578-1580.
A dynamic situation! Molecular dynamics simulations at equilibrium are shown to correctly identify the binding mode of dimethyl sulfoxide in the rotamase FKBP without using any experimental information or bias. Furthermore, both the binding and unbinding kinetics were found to have a double-exponential time dependence.
A dynamic situation! Molecular dynamics simulations at equilibrium are shown to correctly identify the binding mode of dimethyl sulfoxide in the rotamase FKBP without using any experimental information or bias. Furthermore, both the binding and unbinding kinetics were found to have a double-exponential time dependence.
| Item Type: | Journal Article, not_refereed, original work |
|---|---|
| Communities & Collections: | 04 Faculty of Medicine > Department of Biochemistry
07 Faculty of Science > Department of Biochemistry |
| Dewey Decimal Classification: | 570 Life sciences; biology |
| Scopus Subject Areas: | Life Sciences > Biochemistry
Life Sciences > Molecular Medicine Life Sciences > Pharmacology Life Sciences > Drug Discovery Life Sciences > General Pharmacology, Toxicology and Pharmaceutics Physical Sciences > Organic Chemistry |
| Uncontrolled Keywords: | General Pharmacology, Toxicology and Pharmaceutics, Organic Chemistry, Molecular Medicine |
| Language: | English |
| Date: | 2011 |
| Deposited On: | 04 Nov 2011 07:24 |
| Last Modified: | 11 Mar 2020 22:06 |
| Publisher: | Wiley-Blackwell |
| ISSN: | 1860-7179 |
| OA Status: | Closed |
| Publisher DOI: | https://doi.org/10.1002/cmdc.201100237 |
| PubMed ID: | 21674810 |
Huang, D