the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...

     The model fluids containing hard ellipses (HEs) and Gay-Berne (GB) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using Monte Carlo simulation, NVT ensemble. The dependency of fluid pressure with respect to the wall distances is studied. The oscillatory behaviors are seen in this quantity against ...

A new computational approach to calculating binding energies and spatial positions of small molecules, peptides, and proteins in the lipid bilayer has been developed. The method combines an anisotropic solvent representation of the lipid bilayer and universal solvation model, which predicts transfer energies of molecules from water to an arbitrary medium with defined polarity properties. The un...

The recently discovered O(d; d) symmetry of the space of (slowly-varying) cosmo-logical string vacua in d + 1 dimensions is shown to be preserved in the presence of bulk string matter. The existence of O(d; d) conserved currents allows all the equations of string cosmology to be reduced to rst-order diierential equations. The perfect-uid approximation is not invariant under O(d; d) transformati...

J. Chem. Theory Comput. 2014, 10 (11), 5113−5124. DOI:10.1021/ct500569b In our paper we did not properly acknowledge the contribution by Head-Gordon and co-workers (ref 41 of our manuscript). These authors used a similar modification of the mixing rules for protein−water interactions, although the correction was applied on a per-atom basis to both the characteristic distance (sigma) and energy ...

We have developed a general predictive method for vapor pressures and enthalpies of vaporization based on the calculation of the solvation free energy that consists of three components; the electrostatic, dispersion, and cavity formation contributions. The electrostatic contribution is determined using the quantum mechanical COSMO solvation model. Thermodynamic perturbation theory for hard-core...

This work introduces a model, solvation model 6 with temperature dependence (SM6T), to predict the temperature dependence of aqueous free energies of solvation for compounds containing H, C, and O in the range 273-373 K. In particular, we extend solvation model 6 (SM6), which was previously developed (Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 1133) for predict...

The Poisson-Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the solute. We here present new PB radii for the AMBER protein force field to accurately reproduce t...

The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...