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

Abstract

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