The dynamic behavior of proteins is important for an understanding of their function and
folding. We have performed molecular dynamics simulations of the native state and …

More than 1700 trajectories of proteins representative of monomeric soluble structures in the
protein data bank (PDB) have been obtained by means of state-of-the-art atomistic …

We consider a scheduling problem in which a bounded number of jobs can be processed
simultaneously by a single machine. The input is a set of n jobs J={J1,…, Jn}. Each job, Jj, is …

Introduction: Reviews of the development of drug discovery through the 20th century
recognised the importance of chemistry and increasingly bioinformatics, but had relatively …

Molecular Simulation (MS) is a powerful tool for studying physical/chemical features of large
systems and has seen applications in many scientific and engineering domains. During the …

Biomolecular simulations, which were once batch queue or compute limited, have now
become data analysis and management limited. In this paper we introduce a new …

As the amount of data generated by biomolecular simulations dramatically increases, new
tools need to be developed to help manage this data at the individual investigator or small …

Background Few environments have been developed or deployed to widely share
biomolecular simulation data or to enable collaborative networks to facilitate data …

Particle simulation has become an important research tool in many scientific and
engineering fields. Data generated by such simulations impose great challenges to …

Microarray techniques are successfully used to investigate thousands gene expression
profiling in a variety of genomic analyses such as gene identification, drug discovery and …