Water solubility and structural stability are key merits for proteins defined by the primary
sequence and 3D-conformation. Their manipulation represents important aspects of the …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

We develope a new free-energy method, based on the combination of parallel tempering
and metadynamics, and apply this method to the calculation of the free-energy landscape of …

The ability of protein molecules to fold into their highly structured functional states is one of
the most remarkable evolutionary achievements of biology. In recent years, our …

Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of
complex molecular events. However, these simulations can rarely sample the required time …

The folding free energy landscape of the C-terminal β hairpin of protein G has been
explored in this study with explicit solvent under periodic boundary condition and oplsaa …

▪ Abstract This review describes how kinetic experiments using techniques with dramatically
improved time resolution have contributed to understanding mechanisms in protein folding …

We have designed a peptide termed chignolin, consisting of only 10 amino acid residues
(GYDPETGTWG), on the basis of statistics derived from more than 10,000 protein segments …

This review provides an exposition to the important problems of (i) structure prediction in
protein folding and (ii) de novo protein design. The recent advances in protein folding are …

Reverse turns are a major class of protein secondary structure; they represent sites of chain
reversal and thus sites where the globular character of a protein is created. It has been …