The dependence of the reaction entropies, ASo,, for simple M(III/II) redox couples (M = Ru, Fe, Os, Cr) upon the nature of the ligands and the solvent is examined with a view toward correlating ASo, with simple physical parameters. For couples containing ammine, ethylenediamine, polypyridine, cyclopentadiene, or pseudohalide ligands, ASo, in a given solvent is found to correlate well with (Zo: ...

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolv...

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...

A general class of nonadditive sticky-hard-sphere binary mixtures, where small and large spheres represent the solvent and the solute, respectively, is introduced. The solute-solute and solvent-solvent interactions are of hard-sphere type, while the solute-solvent interactions are of sticky-hard-sphere type with tunable degrees of size nonadditivity and stickiness. Two particular and complement...

We elucidate the mechanism of cold denaturation through constant-pressure simulations for a model of hydrophobic molecules in an explicit solvent. We find that the temperature dependence of the hydrophobic effect induces, facilitates, and is the driving force for cold denaturation. The physical mechanism underlying this phenomenon is identified as the destabilization of hydrophobic contact in f...

The generalized Born (GB) approximation is introduced in the context of the implicit solvent framework. The physical foundations of the model and its derivation from the underlying Poisson-Boltzmann model are presented in detail. Examples of various flavors of the basic GB model are discussed, followed by examples of recent applications of the approximation in molecular modeling and simulations...