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Hydrogen Bonding In Small Model Peptides; The Dft And Mp2 Study, Gracie Smith, Martina Kaledin
Hydrogen Bonding In Small Model Peptides; The Dft And Mp2 Study, Gracie Smith, Martina Kaledin
Symposium of Student Scholars
Formamide is a small model compound for the study of the peptide bond. The peptide bond links amino acids together, specifies rigidity to the protein backbone, and includes the essential docking sites for hydrogen-bond-mediated protein folding and protein aggregation, namely, the C=O acceptor and the N-H donor parts. Therefore, the infrared C=O (amide-I) and N-H (amide-A) vibrations provide sensitive and widely used probes into the structure of peptides. This computational chemistry work, we study hydrogen bonds in formamide dimer isomers. We evaluate the accuracy of the density functional theory (DFT) and many-body perturbation theory to the 2nd order (MP2) …
Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin
Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin
Symposium of Student Scholars
This work uses driven molecular dynamics (DMD) method, in conjunction with an analytic PES calculated using MP2/aug-cc-pVDZ energies to identify and assign Raman vibrational modes of methane. Recently, a new linearized approach was proposed for the Polarizability Tensor Surfaces (PTS) that yields a unique solution to the least-squares fitting problem and provides a competitive level of accuracy compared to the non-linear PTS model. We used the previously reported B3LYP/6-31+G(d) molecular geometries for CH4 and generated a new PTS at the MP2/aug-cc-pVDZ level of theory. The performance of the linearly parametrized functional form for the CH4 PTS is examined. …