The Computational Chemistry Prototyping Environment
- 28 February 2005
- journal article
- Published by Institute of Electrical and Electronics Engineers (IEEE) in Proceedings of the IEEE
- Vol. 93 (3) , 510-521
- https://doi.org/10.1109/jproc.2004.842747
Abstract
Evolving technologies, as exemplified by computational grids and Web services, have made it possible to solve new scientific problems that would not have been feasible previously. In order to make such advances available to the community in general and to be able to solve new problems, not necessarily from the same discipline, it is imperative to build tools that provide a common user interface in order that application programmers and users do not have to be concerned with particulars of Web services and their underlying code, computational platforms, or with data file formats. We will describe our efforts in creating a computational chemistry environment that encompasses a general scientific workflow environment, a domain specific example for quantum chemistry, our ongoing design of a workflow user interface, and our efforts at database integration.Keywords
This publication has 14 references indexed in Scilit:
- Parameter scan of an effective group difference pseudopotential using grid computingNew Generation Computing, 2004
- Applying Grid Computing to the Parameter Sweep of a Group Difference PseudopotentialPublished by Springer Nature ,2004
- Entropia: architecture and performance of an enterprise desktop grid systemJournal of Parallel and Distributed Computing, 2003
- XtremWeb: a generic global computing systemPublished by Institute of Electrical and Electronics Engineers (IEEE) ,2002
- Simulation of Folding of a Small Alpha-helical Protein in Atomistic Detail using Worldwide-distributed ComputingJournal of Molecular Biology, 2002
- Electrostatics of nanosystems: Application to microtubules and the ribosomeProceedings of the National Academy of Sciences, 2001
- The Protein Data BankNucleic Acids Research, 2000
- Globus: a Metacomputing Infrastructure ToolkitThe International Journal of Supercomputer Applications and High Performance Computing, 1997
- AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of moleculesComputer Physics Communications, 1995
- QMVIEW: As a Supramolecular Visualization ToolPublished by Springer Nature ,1995