QTPIE: A fluctuating-charge model for molecular systems with correct asymptotics
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Poster presented for the 19th Cell and Molecular Biology & Molecular Biophysics Training Grant Symposium at UIUC
![Jiahao Chen and Todd J. Martínez Center for Advanced Theory and Molecular Simulation, Center for Biophysics and Computational Biology, Frederick T. Seitz Materials Research Laboratory, Beckman Institute for Advanced Science and Technology Department of Chemistry, School of Chemical Sciences, University of Illinois at Urbana-Champaign (UIUC), 600 South Mathews Avenue, Urbana, Illinois 61801, USA QTPIE: A fluctuating-charge model involving charge-transfer variables with correct asymptotics ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],Acknowledgements We thank the other members of the Martínez group, esp. B. Levine, and D. Miller (Lisy group), for insightful discussions. This work was supported by the National Science Foundation under Award No. DMR-03 25939 ITR, via the Materials Computation Center at UIUC. J. C. thanks the Graduate College of UIUC for a travel award. ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],equilibrium geometry ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],H q 3 p 21 p 31 H q 2 O q 1 H H O S C CH x NH 2 N, NH OH O q( ab initio ) q(QEq ) -1.0 -0.5 0.0 0.5 1.0 1.5 -1.0 -0.8 -0.6 -0.4 -0.2 0.0 0.2 0.4 0.6 0.8 1.0 ,[object Object],[object Object],[object Object],[object Object],[object Object],equilibrium geometry ,[object Object],[object Object],[object Object],[object Object],TIP3P equilibrium geometry R ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],LUMO HOMO + V E V C + C - C + C - V -1.0 -0.8 -0.6 -0.4 -0.2 S C CH x NH x OH O DMA, MP2/cc-pVDZ QEq -1.0 -0.8 -0.6 -0.4 -0.2 0.0 0.2 0.4 0.6 0.8 1.0 0.0 0.2 0.4 0.6 0.8 1.0 S C CH x NH x OH O -1.0 -0.5 0.0 0.5 1.0 1.5 -1.0 -0.8 -0.6 -0.4 -0.2 0.0 0.2 0.4 0.6 0.8 1.0 DMA, MP2/6-31G* QEq](https://image.slidesharecdn.com/qtpie20060515-1213649866992702-8/85/QTPIE-A-fluctuating-charge-model-for-molecular-systems-with-correct-asymptotics-1-320.jpg)
Poster presented for the 19th Cell and Molecular Biology & Molecular Biophysics Training Grant Symposium at UIUC
