The increased incidence of bacterial resistance to available antibiotics represents a major
global health problem and highlights the need for novel anti-infective therapies …

▪ Abstract It would often be useful in computer simulations to use a simple description of
solvation effects, instead of explicitly representing the individual solvent molecules …

We apply continuum solvent models to investigate the relative stability of A-and B-form
helices for three DNA sequences, d (CCAACGTTGG) 2, d (ACCCGCGGGT) 2, and d …

The presence of β‐sheets in the core of amyloid fibrils raised questions as to whether or not
β‐sheet‐containing proteins, such as transthyretin, are predisposed to form such fibrils …

A structural motif, the tryptophan zipper (trpzip), greatly stabilizes the β-hairpin conformation
in short peptides. Peptides (12 or 16 aa in length) with four different turn sequences are …

Structural and mutational analyses reveal a central role for electrostatic interactions in
protein–protein association. Experiment and theory both demonstrate that clusters of …

▪ Abstract Computer modeling has been developed and widely applied in studying
molecules of biological interest. The force field is the cornerstone of computer simulations …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

We seek to understand the link between protein thermodynamics and protein structure in
molecular detail. A classical approach to this problem involves assessing changes in protein …

Globular proteins fold by minimizing the nonpolar surface that is exposed to water, while
simultaneously providing hydrogen-bonding interactions for buried backbone groups …