Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00508
Abstract: The recently proposed Hamiltonian adaptive resolution scheme (H-AdResS) allows the performance of molecular simulations in an open boundary framework. It allows changing, on the fly, the resolution of specific subsets of molecules (usually the solvent),… read more here.
Keywords: open boundary; resolution; hamiltonian adaptive; resolution scheme ... See more keywords
Hamiltonian Adaptive Importance Sampling
Sign Up to like & getrecommendations! Published in 2022 at "IEEE Signal Processing Letters"
DOI: 10.1109/lsp.2021.3068616
Abstract: Importance sampling (IS) is a powerful Monte Carlo (MC) methodology for approximating integrals, for instance in the context of Bayesian inference. In IS, the samples are simulated from the so-called proposal distribution, and the choice… read more here.
Keywords: hamiltonian adaptive; methodology; importance; hais ... See more keywords