Atomistic simulations of protein folding have the potential to be a great complement to
experimental studies, but have been severely limited by the time scales accessible with …

Publisher Summary Protein folding is a process by which a polypeptide chain acquires its
native structure from an unfolded state through a transition state. Recent studies of the …

We have developed a statistical mechanics algorithm, TANGO, to predict protein
aggregation. TANGO is based on the physico-chemical principles of β-sheet formation …

Truncation and mutation of a poorly folded 39-residue peptide has produced 20-residue
constructs that are> 95% folded in water at physiological pH. These constructs optimize a …

Molecular dynamics simulation techniques have been used to investigate the effect of 2, 2, 2-
trifluoroethanol (TFE) as a cosolvent on the stability of three different secondary structure …

Recent research has provided an abundance of new information on membrane
biochemistry. Now more than ever, it is essential to update our current understanding of …

Topology has been shown to be an important determinant of many features of protein
folding; however, the delineation of sequence effects on folding remains obscure …

Small, single-module proteins that fold in a single cooperative step may be paradigms for
understanding early events in protein-folding pathways generally. Recent experimental …

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 The Generalized Born (GB) continuum solvent model is arguably the most widely
used implicit solvent model in protein folding and protein structure prediction simulations; …