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Long-distance potentials: An approach to the multiple-minima problem in ligand-receptor interaction
dc.contributor.author | Vakser, Ilya A. | |
dc.date.accessioned | 2015-05-05T21:04:33Z | |
dc.date.available | 2015-05-05T21:04:33Z | |
dc.date.issued | 1996-01-01 | |
dc.identifier.citation | Vakser, I.A. (1996) Long-distance potentials: An approach to the multiple-minima problem in ligand-receptor interaction. Protein Eng., 9(1), 37-41. http://www.dx.doi.org/10.1093/protein/9.1.37 | en_US |
dc.identifier.uri | http://hdl.handle.net/1808/17609 | |
dc.description | This is the publisher's version, also available electronically from "http://peds.oxfordjournals.org/". | en_US |
dc.description.abstract | The multiple-minima problem is a classical problem in molecular structure prediction. For ligand-receptor systems, a possible direction to alleviate this major obstacle is to simplify the objective function (intermolecular energy) and smooth its profile. We introduce long-distance atomatom potentials for ligand-receptor interactions. The longer ranges result in averaging of the energy potential at a given point. Our simplified force field is based on a trivial empirical representation of interatomic interactions as a step function. We demonstrate that the intermolecular energy calculation by a systematic search with such a simplified long-distance force field delivers the global minimum (crystallographically determined position of the ligand) by radically suppressing local minima (or false-positive fits). The effectiveness of the approach is demonstrated on different molecular complexes of known structure. | en_US |
dc.publisher | Oxford University Press | en_US |
dc.title | Long-distance potentials: An approach to the multiple-minima problem in ligand-receptor interaction | en_US |
dc.type | Article | |
kusw.kuauthor | Vakser, Ilya A. | |
kusw.kudepartment | Molecular Biosciences | en_US |
dc.identifier.doi | 10.1093/protein/9.1.37 | |
kusw.oaversion | Scholarly/refereed, publisher version | |
kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
dc.rights.accessrights | openAccess |