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Molecular Dynamics simulation has been performed to study the effect of temperature on anti-cancer drug, carmustine, mediated by a graphene sheet. Root mean square deviation has been analysed at various temperatures, which is suggestive of the stability of the drug-graphene conjugate even at higher temperatures, although elevated diffusion of the drug at higher temperature has been observed as expected. Density functional theory is instrumental in determining the energetics of the drug action– from the generation of the active reacting species to the alkylation of DNA. By the energy profile, based on DFT, it is confirmed that it is the N7 site in guanine of the DNA major groove where the drug binds preferentially. The results provide a definitive insight into the release process as well as the effects of the chemotherapeutic carmustine drug and targets at generating a wholistic approach of drug-action.

In this manuscript, we have systematically depicted the theoretical prediction of H-absorption from methylcyclohexane initiated by OH radical. For this we have performed dual-level of quant...

In this manuscript, OH-initiated gas phase reactions of 3-chloro-2-methyl-1-propene [CH2=C(CH3)CH2Cl] has been carried out by using density functional theory (DFT) method. We have chosen M06-2X hybrid density functional method along with 6-31 + G(d,p) basis set for optimisation and vibrational frequency calculations of all the relevant molecular species of the titled reaction. Energetic calculations have been further refined at CCSD(T) method along with cc-pVTZ basis set in order to obtain higher degree of precision of thermo-chemical and kinetic results. Energy profile is presented for all stationary points involved in the titled reaction and thermochemistry for all possible reaction channels (H-abstraction and OH-addition reactions) has been analysed. Canonical Transition State Theory (CTST) has been employed to determine the rate constants within the temperature range of 250–450 K and Our reported rate constant at 298 K are found to be close to the reported experimental rate constant. The atmospheric lifetime of the titled molecule has also been reported in this work. We have also reported standard enthalpies of formation of the titled molecule and generated product radicals by using group-balanced isodesmic reaction schemes.