The purpose of this paper has been to investigate the effect of solvent on radiationless transitions. Two types of the solvent effect have been studied: one is the so-called medium-induced radiationless transition, i.e., the radiationless transition induced by the interaction between the solute and solvent, and the other is the effect of solvent on the radiationless transition through the chang...

Integral equation theory is used for extrapolating free energy data from molecular simulations of a reference state with respect to a modification of the interaction potential. The methodology is applied to the correction of artefacts arising from potential shifting and truncation. Corrective contributions for the hydration free energy with respect to the full potential are analysed for the cas...

In the previous paper expressions for the partial molar energy and entropy at infinite dilution have been derived based on the inhomogeneous forms of the energy equation and the correlation expansion for the entropy. These expressions are here applied to a series of solutes of varying size in dense hard-sphere and Lennard-Jones solvents, some of which serve as reference systems for comparison w...

One of the most challenging problems in protein structure prediction is improvement of homology models (structures within 1-3 A C(alpha) rmsd of the native structure), also known as the protein structure refinement problem. It has been shown that improvement could be achieved using in vacuo energy minimization with molecular mechanics and statistically derived continuously differentiable hybrid...

The flux of solvent water coupled to the transit of ions through protein pores is considerable. The effect of this electroosmotic solvent flow on the binding of a neutral molecule [beta-cyclodextrin (betaCD)] to sites within the staphylococcal alpha-hemolysin pore was investigated. Mutant alpha-hemolysin pores were used to which betaCD can bind from either entrance and through which the directi...

Anti-leukemia screening of previously prepared isothiouronium and quaternary salts was performed, and some salts exhibited promising activity as anticancer agents. Quantum chemical calculations were utilized to explore the electronic structure and stability of these compounds. Computational studies have been carried out at the PM3 semiempirical molecular orbitals level, to establish the HOMO-LU...

PEPy-COF, a new covalent organic framework (COF), exhibits shiny blue fluorescence under UV and visible light. In article number 2300412, Amin Zadehnazari, Alireza Abbaspourrad, colleagues built PEPy-COF via one-pot condensation reaction using perylene pyrene building blocks. features temperature-dependent solvent-independent semiconductor band gap making it an excellent candidate for temperatu...

ANDREOLI, THOMAS E., JAMES A. SCHAFER, SUSAN L. TROUTMAN, AND MARY L. WATKINS. Solvent drag component of Clflux in superficial proximal straight tubules: evidence for a paracellular component of isotonic fluid absorption. Am. J. Physiol. 237(6): F455-F462, 1979 or Am. J. Physiol.: Renal Fluid Electrolyte Physiol. 6(6): F455-F462, 1979.-We have computed the fraction of isotonic fluid absorption ...

In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...