Paper Citing NAMD - Abstract
Jimenez, Veronica A.
Quantum-Chemical Study on the Bioactive Conformation of Epothilones
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 50:2176-2190, DEC 2010
Herein, I report a DFT study on the bioactive conformation of epothilone A based on the analysis of 92 stable conformations of free and bound epothilone to a reduced model of tubulin receptor. The equilibrium structures and relative energies were studied using B3LYP and X3LYP functionals and the 6-31G(d) standard basis set, which was considered appropriate for the size of the systems under study. Calculated relative energies of free and bound epothilones led me to propose a new model for the bioactive conformation of epothilone A, which accounts for several structure-activity data.
