The equilibrium properties of a tangent-hard-sphere polymer chain in a hard sphere monomer solvent are studied using a Born-Green-Yvon integral equation in conjunction with a two-site solvation potential. The solvation potential is constructed using low density results for a hard-sphere trimer in a hard sphere solvent. The BGY equation has been solved for polymers of lengths up to 100 for a ran...

We present a molecular-dynamics study of the solvent reorganization energy of electron transfer in supercooled water. We observe a sharp decrease of the reorganization energy at a temperature identified as the temperature of structural arrest due to cage effect as discussed by the mode coupling theory. Both the heat capacity and dielectric susceptibility of the pure water show sharp drops at ab...

The fluctuating charge (FQ) force field, a polarizable potential model in which point charges on atomic sites fluctuate in response to the environment, is applied to the aqueous solvation of acetamide and transand cisN-methylacetamide (NMA). Two parameters are assigned to each kind of atom, corresponding to an electronegativity and a hardness. The FQ model accurately reproduces both the gas-pha...

A weakly charged flexible polyelectrolyte chain in a neutral spherical cavity is analyzed by using self-consistent field theory within an explicit solvent model. Assuming the radial symmetry for the system, it is found that the confinement of the chain leads to creation of a charge density wave along with the development of a potential difference across the center of cavity and the surface. We ...

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus a...

The potential for reliably predicting relative binding enthalpies, ΔΔE, from a direct method utilizing molecular dynamics is examined for a system of three phosphotyrosyl peptides binding to a protein receptor, the Src SH2 domain. The binding enthalpies were calculated from the potential energy differences between the bound and the unbound end-states of each peptide from equilibrium simulations...

The kinetics and mechanism of the reaction of 5-nitro-1H-benzo[d] imidazole to produce 6-nitro-1H-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. MPWBlK/6-31+G** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the PES, and determine the harmonic vibrational frequencies. Two transition states (TS...

Pupil cycling was produced using an electronic circuit so that the retina was illuminated in Maxwellian view only when pupil area exceeded an adjustable area threshold, Aref. The maximum (Amax) and minimum (Amin) amplitude of the oscillations varied linearly with Aref. These observations are described by a delay-differential equation. The Aref-dependent changes in Amax, Amin were used, respecti...

The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueous solution using explicit model for the solvent with the sequential Monte Carlo/quantum mechanics methodology. The supermolecular structures of the solute-solvent system were generated by Monte Carlo simu...