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Accueil du site > Seminars > Séminaires théorie > Theory Club Friday, November 23 at 1:00pm in room 646A. François Villemot: "Optimizing a novel free energy method with statistical reweighting".

Theory Club Friday, November 23 at 1:00pm in room 646A. François Villemot: "Optimizing a novel free energy method with statistical reweighting"

Unless otherwise stated, seminars and defences take place at 11:30 in room 454A of Condorcet building.


Optimizing a novel free energy method with statistical reweighting

François Villemot

Abstract: Free energy differences between the various folded states of a protein are of high interest for many applications. Calculating these differences through numerical simulations could provide a very useful tool, but often prove to be challenging using standard approaches. A new type of confinement method was recently introduced to circumvent most of the problems usually encountered in simulations. In this presentation, I show how this method can be extended to properly account for solvent effects, and how it can be improved by statistical reweighting. By taking advantage of phase space overlap between different simulations, significant gains in accuracy and speed are reached. The optimal number of simulations required for proper convergence of the method is obtained from extrapolations of the confinement energy, and relaxation time analysis is used to determine simulation parameters. At postprocessing, interpolation of confinement energies is used to significantly reduce discretization errors in the calculation of conformational free energies.

Friday, November 23 at 1:00pm in room 646A


Contact : Équipe séminaires / Seminar team - Published on / Publié le 9 November


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