Molecular surface computations are often necessary in order to perform synthetic drug design. A critical step in this process is the computation and update of an exact boundary re...
Chandrajit L. Bajaj, Valerio Pascucci, Robert J. H...
Proxies are commonly used to cache objects, especially multimedia objects, so that clients can enjoy better quality-of-service (QoS) guarantees such as smaller startup latency and...
Abstract. Side-chain prediction is an important subproblem of the general protein folding problem. Despite much progress in side-chain prediction, performance is far from satisfact...
While much recent research has focussed on extending databases beyond the traditional relational model, relatively little has been done to develop database tools for querying data...
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with othe...
Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee,...