Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Manuel Dibak"'
Publikováno v:
Physical Review Research, Vol 4, Iss 4, p L042005 (2022)
Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples in thermodynamic equilibrium. The equilibrium distribution is usually defined by an energ
Externí odkaz:
https://doaj.org/article/74eea302e8b14095b0ded0249be02fec
Publikováno v:
Journal of Chemical Physics, 155(12):124109. American Institute of Physics
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD lacks a mathe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e43b31b847f5d1448f46fd6c5545d79
https://pubmed.ncbi.nlm.nih.gov/34598578
https://pubmed.ncbi.nlm.nih.gov/34598578
Publikováno v:
The Journal of Chemical Physics
Markov chain Monte Carlo methods are a powerful tool for sampling equilibrium configurations in complex systems. One problem these methods often face is slow convergence over large energy barriers. In this work, we propose a novel method that increas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afd424f1a40741572c8dd38a9e0f4020
Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throughput MD with Markov state models (MSMs), it is now possible to obtain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bdeb6938d1869e05c6e524f5689a7ec
http://arxiv.org/abs/1712.08149
http://arxiv.org/abs/1712.08149
