Protein solvation is the key determinant for isothermal, concentration-dependent effects on protein equilibria, such as folding. The required solvation information can be extracted from experimental thermodynamic data using Kirkwood-Buff theory. Here we derive and discuss general properties of proteins and osmolytes that are pertinent to their biochemical behavior. We find that hydration depend...

Recently, a two-step biodiesel production process which uses short-chain alcohols at supercritical conditions has been proposed. In addition, literature reports suggest that the COSMO-SAC thermodynamic model is a suitable alternative for the prediction of VLE for supercritical methanol/methyl esters mixtures. Thus, in this work a simulation study of the two-step supercritical method for the pro...

On 15 September 1849, the Scottish judge and author Henry Cockburn wrote the following in his journal: ‘This day, which was pleased to fair, was given to Pluscarden, nine miles off, and reached by a coach filled inside and out, and two saddle horses. We loitered about the ruin for some hours, and had a turf refection, and a good deal of calotyping, conducted by my friend Cosmo Innes, the Sherif...

Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drud...

Molecular dynamics simulations are used to study solvation and solvation dynamics of a classic charge in a series of ethers of increasing molecular weights, CH3~CH2OCH2!nH with n51, 2, and 4. Equilibrium structures of the solvated species, ion mobility, linear response solvation functions, and nonequilibrium solvation are studied and compared with the corresponding results for a simple ~Stockma...

The division of thermodynamic solvation free energies of electrolytes into contributions from individual ionic constituents is conventionally accomplished by using the single-ion solvation free energy of one reference ion, conventionally the proton, to set the single-ion scales. Thus, the determination of the free energy of solvation of the proton in various solvents is a fundamental issue of c...

Water dynamics in the solvation shell of solutes plays a very important role in the interaction of biomolecules and in chemical reaction dynamics. However, a selective spectroscopic study of the solvation shell is difficult because of the interference of the solute dynamics. Here we report on the observation of heavily slowed down water dynamics in the solvation shell of different solutes by me...

Free energy calculation has long been an important goal for molecular dynamics simulation and force field development, but historically it has been challenged by limited performance, accuracy, and creation of topologies for arbitrary small molecules. This has made it difficult to systematically compare different sets of parameters to improve existing force fields, but in the past few years seve...

Articles you may be interested in Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations Polar solvation dynamics of coumarin 153 by ultrafast time-resolved fluorescence Solvation dynamics in protein environments: Comparison of fluorescence upconversion measurements of coumarin 153 in monomeric hemeproteins with molecular dynami...

Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; ...