: Quantum Monte Carlo (QMC) calculations require the generation of random electronic configurations with respect to a desired probability density, usually the square of the magnitu...
Daniel R. Fisher, David R. Kent IV, Michael T. Fel...
Abstract: Molecular dynamics simulations of the RN24 peptide, which includes a diverse set of structurally heterogeneous states, are carried out in explicit solvent. Two approaches...
Luca Monticelli, Eric J. Sorin, D. Peter Tieleman,...
Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
In this article we propose an architecture for the inclusion and exploitation of semantic aspects in a CAD environment. Our schema focuses on the enhancement and improvement of a c...
Carlos Toro, Jorge Posada, Stefan Wundrak, Andr&ea...
We conducted a preliminary field study to understand the current state of personal digital archiving in practice. Our aim is to design a service for the long-term storage, preserv...
Catherine C. Marshall, Sara A. Bly, Francoise Brun...