The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

A protein is usually classified into one of the following five structural classes: α, β, α+ β, α/β,
and ζ (irregular). The structural class of a protein is correlated with its amino acid …

We present a prototype of a new approach to the folding problem of polypeptide chains. This
apprach is based on the analysis of known protein structures. It derives the energy potentials …

Publisher Summary Hydration can be considered a process of adding water incrementally to
dry protein, until a level of hydration is reached beyond which further addition of water …

Because of its unique properties, water drives many natural and biological processes. While
a detailed understanding of its precise role is still being unravelled, it is clear that the …

In this report we describe an accurate numerical method for calculating the total electrostatic
energy of molecules of arbitrary shape and charge distribution, accounting for both …

Ever since the first three-dimensional structures of enzymes were solved1 it has been one of
the fundamental challenges of molecular biology to establish and explain the relationships …

Electromagnetism is the force of chemistry. Combined with the consequences of
quantumand statistical mechanics, electromagnetic forces maintain the structure and drive …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

A new method is proposed for constant pH molecular dynamics (MD), employing
generalized Born (GB) electrostatics. Protonation states are modeled with different charge …