Name
Abstract | ||
|---|---|---|
The motion of a biomolecule greatly depends on the engulf- ing solution, which is mostly water. Instead of represent- ing individual water molecules, it is desirable to develop im- plicit solvent models that nevertheless accurately represent the contribution of the solvent interaction to the motion. In such models, hydrophobicity is expressed as a weighted sum of atomic surface areas. The derivatives of these weighted areas contribute to the force that drives the motion. In this paper, we give formulas for the weighted and un- weighted area derivatives of a molecule modeled as a space- filling diagram made up of balls in motion. Other than the radii and the centers of the balls, the formulas are given in terms of the sizes of circular arcs of the boundary and edges of the power diagram. We also give inclusion-exclusion for- mulas for these sizes. |
Year | DOI | Venue |
|---|---|---|
2004 | 10.1007/s00454-004-1099-1 | Discrete & Computational Geometry |
Keywords | Field | DocType |
Water Molecule,Solvent Model,Atomic Surface,Solvent Interaction,Individual Water | Topology,Power diagram,Combinatorics,Ball (bearing),Diagram,Radius,Solvent models,Mathematics | Journal |
Volume | Issue | ISSN |
32 | 3 | 0179-5376 |
Citations | PageRank | References |
8 | 0.63 | 9 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Robert Bryant | 1 | 8 | 0.63 |
| Herbert Edelsbrunner | 2 | 6787 | 1112.29 |
| Patrice Koehl | 3 | 602 | 78.73 |
| Michael Levitt | 4 | 587 | 99.00 |