Molecular mechanical parameters (MM2 force field) for the N(sp3)-O(sp3) bond.
Based on results of MP2/6-31G* ab initio calculations an MM2 molecular mechanical parameter set has been developed for molecules containing N(sp3)-O(sp3) single bonds, existing parameters concerning the other bonds being retained. The new parameter set was tested for small organic compounds. A simple, generally applicable multilinear regression algorithm has been used and a program written to complement an existing force field (e.g. MM2) with such parameters extracted from quantum chemical computations.
Tronchet
J M
JM
Institute of Pharmaceutical Chemistry, University of Geneva, Switzerland.
Komaromi
I
I
D000465:Algorithms; D002236:Carbohydrate Conformation; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D008958:Models, Molecular; D011789:Quantum Theory; D012984:Software; D013816:Thermodynamics