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The use of chlorobenzene as a probe molecule in molecular dynamics simulations.
- Source :
-
Journal of chemical information and modeling [J Chem Inf Model] 2014 Jul 28; Vol. 54 (7), pp. 1821-7. Date of Electronic Publication: 2014 Jun 18. - Publication Year :
- 2014
-
Abstract
- We map ligand binding sites on protein surfaces in molecular dynamics simulations using chlorobenzene as a probe molecule. The method was validated on four proteins. Two types of affinity maps that identified halogen and hydrophobic binding sites on proteins were obtained. Our method could prove useful for the discovery and development of halogenated inhibitors.
Details
- Language :
- English
- ISSN :
- 1549-960X
- Volume :
- 54
- Issue :
- 7
- Database :
- MEDLINE
- Journal :
- Journal of chemical information and modeling
- Publication Type :
- Academic Journal
- Accession number :
- 24910248
- Full Text :
- https://doi.org/10.1021/ci500215x