Iyengar_QWAIMD - Quantum wavepacket ab initio molecular...

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Srinivasan S. Iyengar Department of Chemistry and Department of Physics, Indiana University Group members contributing to this work: Jacek Jakowski (post-doc), Isaiah Sumner (PhD student), Xiaohu Li (PhD student), Virginia Teige (BS, first year student) Quantum wavepacket ab initio molecular dynamics: A computational approach for quantum dynamics in large systems Funding:
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Iyengar Group, Indiana University Predictive computations: a few (grand) challenges Predictive computations: a few (grand) challenges Bio enzyme: Lipoxygenase: Fatty acid oxidation Rate determining step: hydrogen abstraction from fatty acid KIE (k H /k D )=81 Deuterium only twice as heavy as Hydrogen generally expect k H /k D = 3-8 ! weak Temp. dependence of rate Nuclear quantum effects are critical Conduction across molecular wires Is the wire moving? Reactive over multiple sites Polarization due to electronic factor Polymer-electrolyte fuel cells Lipoxygenase: enzyme Ion (proton) channels
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Iyengar Group, Indiana University Our efforts: approach for simultaneous dynamics of electrons and nuclei in large systems: accurate quantum dynamical treatment of a few nuclei , bulk of nuclei: treated classically to allow study of large (enzymes, for example) systems. Electronic structure simultaneously described: evolves with nuclei Spectroscopic study of small ionic clusters: including nuclear quantum effects Proton tunneling in biological enzymes: ongoing effort Chemical Dynamics of electron-nuclear systems Chemical Dynamics of electron-nuclear systems
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Iyengar Group, Indiana University Hydrogen tunneling in Soybean Lipoxygenase 1: Introduce Hydrogen tunneling in Soybean Lipoxygenase 1: Introduce Quantum Wavepacket Ab Initio Molecular Dynamics Quantum Wavepacket Ab Initio Molecular Dynamics Expt Observations Expt Observations Rate determining step: hydrogen abstraction from fatty acid Weak temperature dependence of k k H /k D = 81 Deuterium only twice as heavy as Hydrogen, generally expect k H /k D = 3-8. Remarkable deviation “Quantum” nuclei ) ; ( ˆ ) ; ( 3 3 3 t r H t r t i ψ = ) ; ( ˆ ) ; ( 2 2 2 t R H t R t i C C = The electrons and the “other” classical nuclei Catalyzes oxidation of unsaturated fat ) ; ( ˆ ) ; ( 1 1 1 t R H t R t i QM QM =
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Iyengar Group, Indiana University Quantum Wavepacket Ab Initio Molecular Dynamics Quantum Wavepacket Ab Initio Molecular Dynamics Ab Initio Molecular Dynamics (AIMD) using: Atom-centered Density Matrix Propagation (ADMP) OR Born-Oppenheimer Molecular Dynamics (BOMD) S. S. Iyengar and J. Jakowski, J. Chem. Phys. 122 , 114105 (2005). Iyengar, TCA, In Press.
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Iyengar_QWAIMD - Quantum wavepacket ab initio molecular...

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