Equilibrium constants for the adsorption of the first water molecule onto a variety of
unsolvated alanine-based peptides have been measured and Δ H° and Δ S° have been …

A model for the simulation of a solution of an alanine dipeptide in water is presented that
combines a previous model for bulk water (ST2) with that used in conformational energy …

We present a physically rigorous method to calculate solvent-dependent accessible surface
areas (ASAs) of amino acid residues in unfolded proteins. ASA values will be larger in a …

The past few years have seen impressive advances in the power and scope of computer
simulation techniques for biomolecules, and many important aspects of the behavior of …

In the absence of experimental assignments, the empirical charge/hydropathy correlation for
the prediction of natively unfolded protein sequences (Uversky, VN; Gillespie, JR; Fink, AL …

This article describes a combined experimental, theoretical, and computational effort to
show how the complexity of aqueous hydration can influence the structure, folding and …

A combined force field of molecular mechanics and solvation free energy is tested by
carrying out energy minimization and molecular dynamics on several conformations of the …

Buried solvent molecules are common in the core of globular proteins and contribute to
structural stability. Folding necessitates the burial of polar backbone atoms in the protein …

An ab initio study of the addition of successive water molecules to the amino acid l-alanine
in both the nonionized (N) and zwitterionic (Z) forms are presented. The main focus is the …

The structure and dynamics of water around a protein is expected to be sensitive to the
details of the adjacent secondary structure of the protein. In this article, we explore this …