Until now it has been impractical to observe protein folding in silico for proteins larger than
50 residues. Limitations of both force field accuracy and computational efficiency make the …

The millisecond time scale needed for molecular dynamics simulations to approach the
quantitative study of protein folding is not yet routine. One approach to extend the simulation …

Folding of four fast‐folding proteins, including chignolin, Trp‐cage, villin headpiece and WW
domain, was simulated via accelerated molecular dynamics (aMD). In comparison with …

Theory and experiment have provided answers to many of the fundamental questions of
protein folding; a remaining challenge is an accurate, high-resolution picture of folding …

All-atom molecular dynamics (MD) simulations of protein folding allow analysis of the folding
process at an unprecedented level of detail. Unfortunately, such simulations have not yet …

Molecular dynamics simulations hold the promise of providing an atomic-level description of
protein folding that cannot easily be obtained from experiments. Here, we examine the …

Computer simulation provides an increasingly realistic picture of large-scale conformational
change of proteins, but investigations remain fundamentally constrained by the femtosecond …

Discrete molecular dynamics (DMD) is a rapid sampling method used in protein folding and
aggregation studies. Until now, DMD was used to perform simulations of simplified protein …

Understanding the mechanism of protein folding is often referred to as the second half of
genetics. Computational approaches have been instrumental in the efforts. Simplified …

Quantitatively accurate all-atom molecular dynamics (MD) simulations of protein folding
have long been considered a holy grail of computational biology. Due to the large system …