By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths …

Biomolecular systems possess unique, structure-encoded dynamic properties that underlie
their biological functions. Recent studies indicate that these dynamic properties are …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Engineering proteins for thermostability is an exciting and challenging field since it is critical
for broadening the industrial use of recombinant proteins. Thermostability of proteins arises …

Proteins are dynamic entities, and they possess an inherent flexibility that allows them to
function through molecular interactions within the cell, among cells and even between …

Elastic network models (ENMs) are entropic models that have demonstrated in many
previous studies their abilities to capture overall the important internal motions, with …

The large number of available HIV-1 protease structures provides a remarkable sampling of
conformations of the different conformational states, which can be viewed as direct structural …

Computational modeling can provide a wealth of insight into how energy flow in proteins
mediates protein function. Computational methods can also address fundamental questions …

The emerging complexity of large macromolecules has led to challenges in their full scale
theoretical description and computer simulation. Multiscale multiphysics and multidomain …