Aggregation propensities of proteins with varying degrees of disorder
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27049
Abstract: The hydration thermodynamics of a globular protein (AcP), three intrinsically disordered protein regions (1CD3, 1MVF, 1F0R) and a fully disordered protein (α‐synuclein) is studied by an approach that combines an all‐atom explicit water molecular dynamics… read more here.
Keywords: disorder; aggregation; free energy; hydration free ... See more keywords
Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullerene
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.03.044
Abstract: Abstract The hydration free energy Δ G s of fullerene C60 has been determined using the quantum mechanical polarizable continuum model, microscopic free energy perturbation molecular dynamics (FEP/MD) techniques and compilation of known experimental data.… read more here.
Keywords: energy; hydration free; model; molecular modelling ... See more keywords
Free energy convergence in short- and long-length hydrophobic hydration
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.116699
Abstract: Abstract We show, through molecular dynamics, that the hydration free energy of model hydrocarbons, exhibits a convergence temperature in supercooled water, T G ∗ ∼ 255 K ± 10 K, around which, hydration entropy and… read more here.
Keywords: free energy; energy convergence; hydration; hydration free ... See more keywords
A Multiscale Procedure for Predicting the Hydration Free Energies of Polycyclic Aromatic Hydrocarbons
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical & Engineering Data"
DOI: 10.1021/acs.jced.0c00061
Abstract: Polycyclic aromatic hydrocarbons (PAHs) are organic compounds consisting of fused or condensed benzene rings that mostly have adverse environmental effects. The interaction of PAHs with water molec... read more here.
Keywords: predicting hydration; multiscale procedure; aromatic hydrocarbons; hydration free ... See more keywords
Consequences of the failure of equipartition for the p–V behavior of liquid water and the hydration free energy components of a small protein
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DOI: 10.1039/d4sc08437c
Abstract: Earlier we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step δt ≤ 0.5 fs to ensure equipartition between translational and rotational modes.… read more here.
Keywords: liquid water; free energy; hydration free; water ... See more keywords