Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3364-2
Abstract: AbstractCoarse-grained force field (CGFF) methods were applied to study the self-assembly of sodium dodecyl sulfate with fragrance additives. The CGFF parameters were parameterized and validated using experimental and all-atom simulation data. Direct molecular dynamics simulations… read more here.
Keywords: dodecyl sulfate; fragrance additives; fragrance; sodium dodecyl ... See more keywords
Unifying coarse-grained force fields for folded and disordered proteins.
Sign Up to like & getrecommendations! Published in 2021 at "Current opinion in structural biology"
DOI: 10.1016/j.sbi.2021.08.006
Abstract: Liquid-liquid phase separation drives the formation of biological condensates that play essential roles in transcriptional regulation and signal sensing. Computational modeling could provide high-resolution structural characterizations of these condensates and help uncover physicochemical interactions that… read more here.
Keywords: coarse grained; force fields; folded disordered; grained force ... See more keywords
A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00206
Abstract: Calcium and magnesium ions play important roles in many physicochemical processes. To facilitate the investigation of phenomena related to these ions that occur over large length and time scales, a coarse-grained force field (CGFF) is… read more here.
Keywords: force field; mgcl2 cacl2; field; coarse grained ... See more keywords
Extending the Martini 3 Coarse-Grained Force Field to Carbohydrates
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00553
Abstract: Carbohydrates play an essential role in a large number of chemical and biochemical processes. High structural diversity and conformational heterogeneity make it problematic to link their measurable properties to molecular features. Molecular dynamics simulations carried… read more here.
Keywords: force field; coarse grained; grained force; extending martini ... See more keywords
Contrastive Learning of Coarse-Grained Force Fields
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00616
Abstract: Coarse-grained models have proven helpful for simulating complex systems over long time scales to provide molecular insights into various processes. Methodologies for systematic parametrization of the underlying energy function or force field that describes the… read more here.
Keywords: grained force; potential contrasting; force fields; force ... See more keywords
Martini 3 Coarse-Grained Force Field for Carbohydrates
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00757
Abstract: The Martini 3 force field is a full reparametrization of the Martini coarse-grained model for biomolecular simulations. Due to the improved interaction balance, it allows for a more accurate description of condensed phase systems. In… read more here.
Keywords: grained force; force field; field; coarse grained ... See more keywords
A Coarse-Grained Force Field for Silica–Polybutadiene Interfaces and Nanocomposites
Sign Up to like & getrecommendations! Published in 2020 at "Polymers"
DOI: 10.3390/polym12071484
Abstract: We present a coarse-grained force field for modelling silica–polybutadiene interfaces and nanocomposites. The polymer, poly(cis-1,4-butadiene), is treated with a previously published united-atom model. Silica is treated as a rigid body, using one Si-centered superatom for… read more here.
Keywords: force field; interfaces nanocomposites; polybutadiene interfaces; coarse grained ... See more keywords