Browsing by Subject "thermodynamics"
Now showing items 1-12 of 12
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Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study
(2018)The aim of this study is to improve the aqueous solubility of a group of compounds without interfering with their bioassay as well as to create a relevant prediction model. A series of 55 potential small-molecule inhibitors ... -
Biosolids application affects the competitive sorption and lability of cadmium, copper, nickel, lead, and zinc in fluvial and calcareous soils
(2017)The objective of this research was to investigate the effects of biosolids on the competitive sorption and lability of the sorbed Cd, Cu, Ni, Pb, and Zn in fluvial and calcareous soils. Competitive sorption isotherms were ... -
Computational kinetics simulation of the dissolution and coarsening in the HAZ during laser welding of 6061-T6 Al-alloy
(2007)Laser beam welding (LBW) has become common practice in the production lines of several industrial sectors including the electronics, domestic appliances, and automotive industries. The advantages of LBW over conventional ... -
Geochemical modeling of mercury in coastal groundwater
(2022)The systematic analysis of groundwater in the Greek island of Skiathos revealed a seasonal increase of total mercury concentrations after the extensive groundwater abstraction during the busy and heavily touristic summer ... -
Human thermophysiological models: Quantification of uncertainty in the output quantities of the passive system due to uncertainties in the control equations of the active system via the Monte Carlo method
(2021)Uncertainty propagation analysis in the Fiala thermophysiological model is performed by the Monte Carlo Method. The uncertainties of the output quantities of the passive system, due to imported uncertainties in the ... -
In silico study of levodopa in hydrated lipid bilayers at the atomistic level
(2021)This article presents atomistic molecular dynamics and umbrella sampling simulations of levodopa at various concentrations in hydrated cholesterol-free 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and cholesterol-containing ... -
Mining the Protein Data Bank to improve prediction of changes in protein-protein binding
(2021)Predicting the effect of mutations on protein-protein interactions is important for relating structure to function, as well as for in silico affinity maturation. The effect of mutations on protein-protein binding energy ... -
A model of lung surfactant dynamics based on intrinsic interfacial compressibility
(2021)A minimum model for the description of lung surfactant dynamics during consecutive compression/relaxation cycles is proposed. The model is based on Frumkin/Langmuir equilibrium and on an equation of state that includes ... -
Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin
(2022)Fluoxetine, which is a well-known antidepressant drug, is studied in hydrated cholesterol-free and cholesterol-containing lipid bilayers through unbiased and biased atomistic molecular dynamics simulations. The latter are ... -
Prediction of particle deposition in the lungs based on simple modeling of alveolar mixing
(2016)A simplified model of particle deposition in the lungs has been developed and implemented, based on the hypothesis that perfect mixing takes place in the alveolar volume of each airway generation. This key idea is combined ... -
Theoretical investigation of microcystin-LR, microcystin-RR and nodularin-R complexation with α-, β-, and γ-cyclodextrin as a starting point for the targeted design of efficient cyanotoxin traps
(2016)The interactions of three abundant cyanotoxins, namely microcystin-LR, microcystin-RR and nodularin-R with α-, β-, and γ-cyclodextrin in water were structurally and thermodynamically investigated by a computationally ... -
Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine β-Lactoglobulin
(2018)The milk protein β-lactoglobulin has been widely studied since its discovery, both as a purified protein and in mixtures with other milk proteins, where its effect on the processing properties is of importance to the dairy ...