The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Since Anfinsen demonstrated that the information encoded in a protein's amino acid
sequence determines its structure in 1973, solving the protein structure prediction problem …

Over the past decade, the Rosetta biomolecular modeling suite has informed diverse
biological questions and engineering challenges ranging from interpretation of low …

The understanding, and even the description of protein folding is impeded by the complexity
of the process. Much of this complexity can be described and understood by taking a …

The rate constant for the transition between the equatorial and axial conformations of N‐
acetylalanyl‐N′‐methylamide has been determined from Langevin dynamics (LD) …

▪ Abstract The energy landscape theory of protein folding is a statistical description of a
protein's potential surface. It assumes that folding occurs through organizing an ensemble of …

A lattice model of protein folding is developed to distinguish between amino acid sequences
that do and do not fold into unique conformations. Although Monte Carlo simulations provide …

Sequence-based contact prediction has shown considerable promise in assisting non-
homologous structure modeling, but it often requires many homologous sequences and a …

An implementation of classical molecular dynamics on parallel computers of increased
efficiency has enabled a simulation of protein folding with explicit representation of water for …

The diffusion‐collision model of protein folding is assessed. A description is given of the
qualitative aspects and quantitative results of the diffusion‐collision model and their relation …