Results 21 to 30 of about 129,978 (318)
Factorization in molecular modeling and belief propagation algorithms
Mathematical Biosciences and Engineering, 2023 Factorization reduces computational complexity, and is therefore an important tool in statistical machine learning of high dimensional systems. Conventional molecular modeling, including molecular dynamics and Monte Carlo simulations of molecular systems,
Bochuan Du , Pu Tian
doaj +1 more source
Case report: A novel CACNA1S mutation associated with hypokalemic periodic paralysis
Frontiers in Neurology, 2023 BackgroundHypokalemic periodic paralysis (HypoKPP) is a rare neuromuscular genetic disorder causing recurrent episodes of flaccid paralysis. Most cases are associated with CACNA1S mutation, causing defect of calcium channel and subsequent impairment of ...
Evgenii P. Nuzhnyi +6 more
doaj +1 more source
1304 Molecular Collision models for Monte Carlo simulation of Rarefied Gas Flow(2)
The Proceedings of the Fluids engineering conference, 2007 Hiroaki Matsumoto
openalex +2 more sources
Using Monte Carlo to Simulate Complex Polymer Systems: Recent Progress and Outlook
Frontiers in Physics, 2021 Metropolis Monte Carlo has been employed with remarkable success over the years to simulate the dense phases of polymer systems. Owing, in particular, to the freedom it provides to accelerate sampling in phase space through the clever design and proper ...
Vlasis G. Mavrantzas +2 more
doaj +1 more source
iScience, 2023 Summary: Modern heterogeneous catalysis has benefitted immensely from computational predictions of catalyst structure and its evolution under reaction conditions, first-principles mechanistic investigations, and detailed kinetic modeling, which are rungs
Ajin Rajan +3 more
doaj +1 more source
Nucleation pathways in barium silicate glasses
Scientific Reports, 2021 Nucleation is generally viewed as a structural fluctuation that passes a critical size to eventually become a stable emerging new phase. However, this concept leaves out many details, such as changes in cluster composition and competing pathways to the ...
Matthew E. McKenzie +7 more
doaj +1 more source
Nuclear Materials and Energy, 2017 The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood.
Atsushi M. Ito +3 more
doaj +1 more source
Modeling the Dynamics of Molecular Films by Monte Carlo Simulation
Physica Scripta, 1991 The spreading characteristics of a fluid on an attractive solid substrate are studied using standard vertical but especially horizontal Solid On Solid models. In case of the horizontal Solid On Solid model the wetting dynamics is investigated both with the Langevin theory and Monte Carlo simulations.
Heinio, J, Kaski, K, Abraham, D
openaire +2 more sources
Theoretical study of copper corrosion prevention by terpenoid green inhibitors of thymol, carvacrol, and thymohydroquinone [PDF]
E3S Web of ConferencesElectronic parameters have been used to predict the corrosion inhibition performance of the green inhibitors of thymol, carvacrol, and thymohydroquinone against copper. Molecular modeling was carried out at the density functional and ab initio levels and
Hadisaputra Saprizal +3 more
doaj +1 more source
Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
core +2 more sources