Mittagsseminar (in cooperation with J. Lengler, A. Steger, and D. Steurer)

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)

Towards Biomolecular Structure Prediction using Minima Hopping Algorithm

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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