Abstract
An approach to studying the affinity and kinetics of molecular association with molecular-dynamics simulation is presented. The theoretical derivation is based on the survival function of the associated complex, and it emphasizes the nearest-neighbor distribution function. The simulation of methane association in a box of water demonstrated the applicability of the brute-force approach for studying the fast binding-unbinding processes.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1821-1827 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 118 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jan 22 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry