By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

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 …

Advances in a scientific discipline are often measured by small, incremental steps. In this
review, we report on two intertwined disciplines in the protein structure prediction field …

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

A thoroughly revised and updated edition of this introduction to modern statistical methods
for shape analysis Shape analysis is an important tool in the many disciplines where objects …

When a chimeric gene encoding a ubiquitin-β-galactosidase fusion protein is expressed in
the yeast Saccharomyces cerevisiae, ubiquitin is cleaved off the nascent fusion protein …

In this paper we review the current status of high-performance computing applications in the
general area of drug discovery. We provide an introduction to the methodologies applied at …

A method is presented for locating protein antigenic determinants by analyzing amino acid
sequences in order to find the point of greatest local hydrophilicity. This is accomplished by …

We have developed a computer algorithm, FOLDEF (for FOLD-X energy function), to provide
a fast and quantitative estimation of the importance of the interactions contributing to the …