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Quantum Chemical Topology: constructing a novel force field with malleable atoms
If you have a question about this talk, please contact Robert Best.
Quantum Chemical Topology (QCT)  is a method  that partitions the electron density into so‐called topological atoms, using the insights of dynamical systems. As an example, the figure at top right shows how glycine is partitioned into topological atoms. There are no gaps between these atoms and they do not overlap. Each atom is a box with a particular shape and a finite volume. If the coordinates change then the shapes of the atoms change too, as well as their multipole moments. This complex relationship is captured by machine learning. Topological atoms can be regarded as macroscopic objects, malleable yet open systems.
In this talk I will explore how these ideas can be used toenhance the realism of the electrostatic energy a protein force field , including polarisation and charge transfer.
 (a) Popelier, P.L.A.; Bremond,E.A.G. Int.J.Quant.Chem. 2009, 109, 2542. (b) Popelier, P.L. A.; Aicken, F. M. Chem. Phys. Chem. 2003,4, 824. (c) Popelier, P. L. A. Quantum Chemical Topology: on Bonds and Potentials; Springer: Heidelberg, Germany, 2005.
 (a) Bader, R. F. W. Atoms in Molecules. A Quantum Theor. ; Oxford Univ. Press, 1990. (b) Popelier, P. Atoms in Molecules. An Introduction; Pearson Education: London, 2000.
 Mills, M. J.L.; Popelier, P. L. A.Theor.Chem.Acc. 2012, 131, 1137.
This talk is part of the Theoretical, Modelling and Informatics - Chemistry Research Interest Group series.
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