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Project Details
Description
Wehavedevelopedmodelsformolecularsimulationinwhich charges are allowed to fluctuate in response to the applied electric field of the environment. We have developed a model for bulk water which reproduces experimental data quite well. We are currently working on extending the model to complex solutes, and we intend to utilize quantum chemical input data.
| Status | Finished |
|---|---|
| Effective start/end date | 10/1/95 → 9/30/99 |
Funding
- National Center for Research Resources: US$43,625.00
ASJC Scopus Subject Areas
- Computer Science(all)
- Statistics, Probability and Uncertainty
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Projects
- 1 Finished
-
THEORETICAL SIMULATION OF BIOLOGICAL SYSTEMS
Friesner, R. A. (PI) & Berne, B. J. (CoPI)
National Center for Research Resources
9/30/91 → 5/4/00
Project: Research project