APLIKASI METODE DFT DAN SIMULASI DINAMIKA MOLEKULER PADA KAJIAN INTERAKSI MONOMER FUNGSIONAL UNTUK DESAIN POLIMER TERCETAK R(+)-KATINON; APPLICATION OF DFT AND MOLECULAR DYNAMICS SIMULATION METHODS ON THE INTERACTION STUDY OF FUNCTIONAL MONOMER FOR R(+)-CATHINONE IMPRINTED POLYMER DESIGN

ANDRIAN SAPUTRA, Karna Wijaya

2014 | Disertasi | PROGRAM STUDI S-2 KIMIA

Interaction study of functional monomer for design of R(+)–cathinone molecular imprinted polymer (MIP) has been done using density functional theory (DFT) and molecular dynamics simulation methods. Potential interaction energy (?EMM), radial distribution function (RDF), and interaction distance of template/functional monomer (t/m) complexes as molecular dynamics simulation result confirmed by total interaction energy (?EDFT) and effective interaction energy per mole of functional monomer (?E‡ DFT) as DFT calculation result were used to identify effective functional monomer, effective solvent and optimum ratio of complex. Polarity of functional monomers and solvent were also analyzed to study its effect to effectivity of t/m interaction. Representation of MIP cavities and active sites of R(+)–cathinone were studied using 3-dimension of grid density analysis. This research obtained N,N’–methylene bis acrylamide, chloroform, and ratio of t/m complex 1:2 as effective functional monomer, effective solvent and optimum ratio of t/m complex, respectively

Kata Kunci : Polimer tercetak molekul; R(+)-katinon; teori fungsi kerapatan; simulasi dinamika molekuler.