Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Conspectus Are all protein interactions fully optimized? Do suboptimal interactions
compromise specificity? What is the functional impact of frustration? Why does evolution not …

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 …

▪ 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 …

From Levinthalto pathways to funnels Page 1 TS 9 1997 Nature Publishing Group http://www.nature.com/nsmb
perspective From Levinthalto pathways to funnels Ken A. Dill and Hue Sun Chan A new …

Biomolecular dynamics simulation is a fundamental technology for life sciences research,
and its usefulness depends on its accuracy and efficiency,–. Classical molecular dynamics …

Theoretical studies have suggested relationships between the size, stability and topology of
a protein fold and the rate and mechanisms by which it is achieved. The recent …

Molecular dynamics simulations with coarse-grained or simplified Hamiltonians have proven
to be an effective means of capturing the functionally important long-time and large-length …

Recent experimental results suggest that the native fold, or topology, plays a primary role in
determining the structure of the transition state ensemble, at least for small, fast-folding …

A Gaussian solvent‐exclusion model for the solvation free energy is developed. It is based
on theoretical considerations and parametrized with experimental data. When combined …