By a News Reporter-Staff News Editor at Science Letter -- New research on Molecular Recognition is the subject of a report. According to news reporting originating in New York City, New York, by NewsRx journalists, research stated, "A model of protein-ligand binding kinetics, in which slow solvent dynamics results from hydrophobic drying transitions, is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry states with lifetimes in each state that are long enough for the extraction of a separable potential of mean force and wet-to-dry transitions."
The news reporters obtained a quote from the research from Columbia University, "We present a diffusive surface hopping model that is represented by a 2D Markovian master equation. One dimension is the standard reaction coordinate, the ligand-pocket separation, and the other is the solvent state in the region between ligand and binding pocket which specifies whether it is wet or dry. In our model, the ligand diffuses on a dynamic free-energy surface which undergoes kinetic transitions between the wet and dry states. The model yields good agreement with results from explicit solvent molecular dynamics simulation and an improved description of the kinetics of hydrophobic assembly."
According to the news reporters, the research concluded: "Furthermore, it is consistent with a 'non-Markovian Brownian theory' for the ligand-pocket separation coordinate alone."
For more information on this research see: How hydrophobic drying forces impact the kinetics of molecular recognition. Proceedings of the National Academy of Sciences of the United States of America, 2013;110(33):13277-13282. Proceedings of the National Academy of Sciences of the United States of America can be contacted at: Natl Acad Sciences, 2101 Constitution Ave NW, Washington, DC 20418, USA. (National Academy of Sciences - www.nasonline.org/; Proceedings of the National Academy of Sciences of the United States of America - www.nasonline.org/publications/pnas/)
Our news correspondents report that additional information may be obtained by contacting J. Mondal, Columbia University, Dept. of Chem, New York, NY 10027, United States. Additional authors for this research include J.A. Morrone and B.J. Berne (see also Molecular Recognition).
Keywords for this news article include: Physics, New York City, United States, Nanotechnology, Molecular Dynamics, Emerging Technologies, Molecular Recognition, North and Central America
Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2013, NewsRx LLC