Recently, protein-folding models have advanced to the point where folding simulations of
protein-like chains of reasonable length (up to 125 amino acids) are feasible, and the major …

Recent progress in computational approaches to protein design builds on advances in
statistical mechanical protein folding theory. Here, the number of sequences folding into a given …

Importance of the field: De novo drug design serves as a tool for the discovery of new ligands
for macromolecular targets as well as optimization of known ligands. Recently developed …

The statistical mechanics of protein folding implies that the best-folding proteins are those that
have the native conformation as a pronounced energy minimum. We show that this can be …

… To this end, using the same design procedure (Shakhnovich & Gutin, 1993a,b), we selected
a set of sequences having a different total energy for the 8 nucleus contacts but a similar …

It is shown that the kinetics of collapse of a polymer coil consisting of N segments after an
abrupt decrease of temperature is a two-stage process if N>> Ne. The first stage takes a time …

The entropic component of the free energy of assembly for multiparticle hydrogen-bonded
aggregates is analyzed using a model based on balls connected by rigid rods or flexible …

Here, we provide an analysis of molecular evolution of five of the most populated protein
folds: immunoglobulin fold, oligonucleotide-binding fold, Rossman fold, alpha/beta plait, and …

In this paper, we present SMoG (Small Molecule Growth), a novel, straightforward method
for de novo lead design and the evidence for its effectiveness. It is based on a simple model …

Class A G-protein-coupled receptors (GPCRs) influence virtually every aspect of human
physiology. Understanding receptor activation mechanism is critical for discovering novel …