A Monte Carlo simulation study of vinblastine and vincristine as clinical drugs

In this study, Monte Carlo statistical mechanical simulations for vinblastine and vincristine were carried out in standard manner using the Metropolis sampling technique in canonical (T, V, N) ensemble., Geometrical optimizations of vinblastine and vincristine were carried out with the HF method coupled to 6-31G(d) basis sets for all atoms. Simulation was done by four force fields of MM+, BIO+, AMBER and OPLS. Some important energy parameters such as Potential Energy and Total Energy in ten different simulating temperatures (300, 302, 304, 306, 308, 310, 312, 314, 316 and 318 Kelvin) were used for computation.