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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry