The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interaction.
Abstract
The use of the electrostatic potential in analyzing and predicting molecular interactive behavior and properties has increased remarkably over the past 25 years. In 1980, it was still reasonable to hope to at least mention, in one lengthy review chapter, all of the papers that had been published in this area. In 1996, such an objective would be ridiculous. This popularity can be attributed to (a) the insight that V(r) can provide, especially into noncovalent interactions, and (b) the widespread availability of computational software packages of which it has become a standard feature. In this chapter, we sought to convey some appreciation of the sort of questions that can and have been addressed by means of the electrostatic potential, and further to indicate some possible future directions. In particular, we believe that quantities derived from V(r), such as II and sigma2(t0t)%0%, will find increasing application in quantitatively describing macroscopic properties based on noncovalent interactions. Biological systems should provide some fruitful areas for exploration, e.g. drug-receptor binding constants. Overall, a continuing extensive use of the electrostatic potential to analyze an expanding array of phenomena can be anticipated.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 27, 1998
- Accession Number
- ADA342895
Entities
People
- Jane S. Murray
- Judah Goldwasser
- Peter Politzer
Organizations
- University of New Orleans