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A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]
(Elsevier Science, 2019-07)
In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in ...
FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins
(American Chemical Society, 2008-12)
A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...
The initial stage of OH adsorption on Ni(111)
(Elsevier Science Sa, 2019-01)
The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative ...
Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study
(Springer, 2002-03)
NMR studies of the molecular conformations of peptides and proteins rely on a comparison of the relevant spectral parameters with the corresponding values for so-called statistical-coilpolypeptides. For this reason, it is ...
Ketoprofen Solubility in Organic Solvents and Aqueous Co-solvent Systems: Interactions and Thermodynamic Parameters of Solvation
(Science and the Information Society, 2016-02)
Ketoprofen (KET) solubility was determined in fifteen pure solvents and aqueous-cosolvent mixtures systems. The results obtained and the parameterized values solvents allowed us to observe the influence of the latter on ...
Betanidin pKa prediction using DFT methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
Solvation and Proton-Coupled Electron Transfer Reduction Potential of 2NO• to 1HNO in Aqueous Solution: A Theoretical Investigation
(American Chemical Society, 2017-07)
In this work, quantum mechanical calculations and Monte Carlo statistical mechanical simulations were carried out to investigate the solvation properties of HNO in aqueous solution and to evaluate the proton-coupled one ...
Fluorescence of dicyanovinyl julolidine in a room-temperature ionic liquid
(Elsevier Science, 2006-08)
Steady-state and time-resolved emission of 9-dicyanovinyl julolidine (DCVJ) in 1-butyl 3-methyl imidazolium tetrafluoroborate ([bmim][BF4]) were studied. The emission spectrum of DCVJ, obtained after properly subtracting ...
Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters
(American Chemical Society, 2020-03)
Using path-integral molecular dynamics simulations, we examine isomerization paths involving collective proton transfers in [H2O]5 and [H2O]8 clusters under cryogenic conditions. We focused attention on combined effects ...
Effect of intercalated water on potassium ion transport through Kv1.2 channels studied via on-the-fly free-energy parametrization
(American Chemical Society, 2018-05)
We introduce a two-dimensional version of the method called on-the-fly free energy parametrization (OTFP) to reconstruct free-energy surfaces using Molecular Dynamics simulations, which we name OTFP-2D. We first test the ...