Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
نویسندگان
چکیده
منابع مشابه
Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants.
Aqueous acid dissociation free energies for a diverse set of 57 monoprotic acids have been calculated using a combination of experimental and calculated gas and liquid-phase free energies. For ionic species, aqueous solvation free energies were calculated using the recently developed SM6 continuum solvation model. This model combines a dielectric continuum with atomic surface tensions to accoun...
متن کاملContinuum solvent model calculations of alamethicin-membrane interactions: thermodynamic aspects.
Alamethicin is a 20-amino acid antibiotic peptide that forms voltage-gated ion channels in lipid bilayers. Here we report calculations of its association free energy with membranes. The calculations take into account the various free-energy terms that contribute to the transfer of the peptide from the aqueous phase into bilayers of different widths. The electrostatic and nonpolar contributions ...
متن کاملReintroducing explicit solvent to a solvent-free coarse-grained model.
A unique coarse-grained modeling scheme that combines a systematic, solvent-free multiscale coarse-graining algorithm for a complex macromolecule with an existing coarse-grained solvent model is proposed. We show that this procedure efficiently and reliably describes the interactions for complex macromolecules, using the specific example of dendrimers binding phenanthrenes in water. The experim...
متن کاملExplicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions.
First principles simulations were used to predict aqueous one-electron oxidation potentials (Eox) and associated half-cell reorganization energies (λaq) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations of the oxidized and reduced species in an explicit aqueous solvent, followed by...
متن کاملQuantum mechanics investigation of acid dissociation constant of carboxylic acids in aqueous solution
According to the Bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. A thermodynamical cycle is proposed to calculate absolute pKa values forBronsted acids in aqueous solution. The equilibrium of dissociation of a Bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. There fore the pKa valuedepends...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp055336f