We propose a new computational methodology that couples reference interaction site model (RISM) and molecular dynamics (MD) or Monte Carlo (MC) simulation methods for determination of solvation free energies. We employ the RISM formulation of solvation free energy. The correlation functions entering this expression are derived from radial distribution functions supplied by MD or MC simulations,...

Exploration of the intermolecular binding energy in nanometer-sized small water clusters in hydrophobic solvents and its evolution with the increase in the cluster size until bulk-type geometry is reached constitute a fascinating area of research in contemporary chemical/biological physics. In this contribution we have used femtosecond/picosecond-resolved solvation dynamics and fluorescence ani...

Daunomycin (or daunorubicin) is a well known anti-cancer agent. It is an anthracycline antibiotic. The use of daunomycin against neoplasms is limited due to its severe cardiotoxicity. The cytotoxicity of daunomycin can be minimized by linking it to an affinity tag. In this report, the Molecular Structure, Binding Energy (BE), Dipole Moment (DM), Gibbs Free Energy of Solvation (ΔG (solvation)) a...

A new method of analysis of the factor contributing to solvation of small molecules is described. Approximations of the energetic contributions to the entry of a molecule into water have been derived from partition coefficient data of solutes and selected derivatives from a multiplicity of solvents. These include taking separate account energy of the cost of introduction of a molecular cavity i...

This series' first installment introduced an approach to solvation dynamics focused on expressing the emission frequency shift (following electronic excitation of, and resulting charge change or redistribution in, a solute) in terms of energy fluxes, a work and power perspective. This approach, which had been previously exploited for rotational and vibrational excitation-induced energy flow, ha...

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** leve...

A new charge model, called Charge Model 4 (CM4), and a new continuum solvent model, called Solvation Model 6 (SM6), are presented. Using a database of aqueous solvation free energies for 273 neutrals, 112 ions, and 31 ion-water clusters, parameter sets for the mPW0 hybrid density functional of Adamo and Barone (Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675) were optimized for use with...

Accurate prediction of hydration free energies is a key objective of any free energy method that is applied to modeling and understanding interactions in the aqueous phase. Inhomogeneous fluid solvation theory (IFST) is a statistical mechanical method for calculating solvation free energies by quantifying the effect of a solute acting as a perturbation to bulk water. IFST has found wide applica...