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...
New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field pa...
We present an efficient algorithm for maintaining the boundary and surface area of protein molecules as they undergo conformational changes. We also describe a robust implementati...
r Surface Abstraction Gregory Cipriano, Student Member, IEEE, and Michael Gleicher Abstract-paper we introduce a visualization technique that provides an abstracted view of the sha...
Abstract: Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have b...
Michele Seeber, Angelo Felline, Francesco Raimondi...