Dresden 2006 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 27: POSTER Polymer Physics and Materials

CPP 27.20: Poster

Thursday, March 30, 2006, 17:00–19:00, P2

Solvent Effect in NMR Spectra of Nucleic Bases from Hybrid QM-MM Simulations — •Sittipong Komin and Daniel Sebastiani — Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany

We present a study of structural properties and 1H NMR chemical shifts of nucleic bases in aqueous solution using hybrid quantum mechanics/molecular mechanics(QM/MM) molecular dynamics simulations. The purpose of this work is to study the solvent effect in NMR shifts. We benchmark our computational setup by appling it to water dimer, methanol dimer and ethanol-water dimer, which is particularly relevant to the development and validation of model in QM scheme comparing with QMMM scheme. The method is used to compute the 1H NMR chemical shifts of Adenine,Guanine,Adenine-9methyl, Guanine-9Methyl in aqueous solution.