Kies, T. and Gräser, C. and Delle Site, L. and Kornhuber, R. (2020) Free energy computation of particles with membranemediated interactions via Langevin dynamics. arXiv:2009.14713 . pp. 120. (Submitted)

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Official URL: https://arxiv.org/abs/2009.14713
Abstract
We apply wellestablished concepts of Langevin sampling to derive a new class of algorithms for the eﬃcient computation of free energy diﬀerences of ﬂuctuating particles embedded in a ’fast’ membrane, i.e., a membrane that instantaneously adapts to varying particle positions. A geometric poten tial accounting for membranemediated particle interaction is derived in the framework of variational hybrid models for particles in membranes. Recent explicit representations of the gradient of the geometric interaction poten tial allows to apply wellknown gradient based Markov Chain MonteCarlo (MCDC) methods such as Langevinbased sampling.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics > Applied Mathematics Mathematical and Computer Sciences > Mathematics > Numerical Analysis 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics 
ID Code:  2470 
Deposited By:  Ekaterina Engel 
Deposited On:  10 Oct 2020 15:19 
Last Modified:  19 Oct 2020 13:50 
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