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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Shiva Joohari ¹ , Majid Monajjemi ²

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تاریخ دریافت : 1393/12/27 تاریخ پذیرش : 1393/12/27 تاریخ انتشار : 1394/01/12

کلید واژه: Vinblastine, Vincristine, Monte Carlo,

چکیده مقاله :

In this study, Monte Carlo statistical mechanical simulations for vinblastine and vincristine werecarried 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 HFmethod coupled to 6-31G(d) basis sets for all atoms. Simulation was done by four force fields ofMM+, BIO+, AMBER and OPLS. Some important energy parameters such as Potential Energy andTotal Energy in ten different simulating temperatures (300, 302, 304, 306, 308, 310, 312, 314, 316and 318 Kelvin) were used for computation.