Abstract. A major challenge in nanoscience is the design of synthetic molecular devices that run autonomously and are programmable. DNA-based synthetic molecular devices have the a...
ImageSurfer is a tool designed to explore correlations between two 3D scalar fields. Our scientific goal was to determine where a protein is located, and how much its concentratio...
Alain Burette, Christopher Weigle, Dennis Jen, Jon...
— Replica exchange is a powerful sampling algorithm and can be effectively used for applications such as simulating the structure, function, folding, and dynamics of proteins and...
: FASTER is a combinatorial optimization algorithm useful for finding low-energy side-chain configurations in side-chain placement and protein design calculations. We present two s...
This paper is a case study of a machine aided knowledge discovery process within the general area of drug design. More speci cally, the paper describes a sequence of experiments in...
Paul W. Finn, Stephen Muggleton, David Page, Ashwi...