Potential of mean force between spherical particles in an ionic liquid and its decomposition into energetic and entropic components: An analysis using an integral equation theory
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.02.089
Abstract: Abstract We calculate potential of mean force (PMF) between the spherical particles in an ionic liquid by using an integral equation theory, a statistical mechanical theory for liquids. The PMFs between like-charged particles, unlike-charged particles,… read more here.
Keywords: ionic liquid; theory; particles ionic; spherical particles ... See more keywords
Calculations of potential of mean force: application to ion-pairs and host–guest systems
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1442593
Abstract: ABSTRACT We report the calculation of the potential of mean force (PMF) of different types of associations by various techniques: two no biased methods (thermodynamic integration and finite difference thermodynamic integration), a constraint biased technique… read more here.
Keywords: calculations potential; force application; mean force; ion ... See more keywords
Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1660817
Abstract: The aggregation of colloidal clay mineral particles plays an important role in controlling the mechanical and transport properties of soils. Interactions and aggregation of plate-like montmorillonite particles were previously studied with the help of Molecular… read more here.
Keywords: aggregation; mesoscale simulation; mean force; imogolite ... See more keywords
Potential of mean force and molecular dynamics study on the transient interactions between α and β synuclein that drive inhibition of α-synuclein aggregation
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2016.1254119
Abstract: Self-association of α-synuclein (αS) into pathogenic oligomeric species and subsequent formation of highly ordered amyloid fibrils is linked to the Parkinson’s disease. So most of the recent studies are now focused on the development of… read more here.
Keywords: transient interactions; molecular dynamics; drive inhibition; mean force ... See more keywords
Structural Characterization of Amyloid β17-42 Dimer by Potential of Mean Force Analysis: Insights from Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2017 at "Protein and peptide letters"
DOI: 10.2174/0929866524666170621095702
Abstract: BACKGROUND Recent experiments with Amyloid β1-42 peptide have indicated that the initial dimerization of Aβ1-42 monomers to form amyloid dimers stand out as a key event in the generation of toxic oligomers. However, the structural… read more here.
Keywords: dimerization; mean force; dimer; potential mean ... See more keywords
Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile
Sign Up to like & getrecommendations! Published in 2021 at "Atoms"
DOI: 10.3390/atoms9030057
Abstract: Molecular dynamic simulations of Li+, and Br− ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li+-Br−, Li+-Li+, and Br−-Br− were evaluated using constrained molecular… read more here.
Keywords: mean force; force; constrained molecular; molecular dynamic ... See more keywords