Prof. Emo Welzl and Prof. Bernd Gärtner
|Mittagsseminar Talk Information|
Date and Time: Monday, July 27, 2009, 12:15 pm
Duration: This information is not available in the database
Location: OAT S15/S16/S17
Speaker: Shantanu Roy (Univ. of Basel)
In this talk, I shall describe Minima Hopping Algorithm (MHOP), a method to find global minima on potential energy surfaces. I shall show the effect of Bell-Evans-Polanyi principle in the context of global optimization and present MDBEP principle - following that the influence of search along the directions corresponding to the soft vibrational modes will be shown. An example of protein structure prediction with an all-atom OPLS forcefield and an implicit free- energy solvation term using the mentioned algorithm will next be presented.
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