Conferencia impartida por P. Popelier el 26 de abril de 2013. Popelier es Profesor de la Universidad de Manchester. Reino UnidoDepartamento de Química Física. Andalucía Tec

Popelier, Paul

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Repositorio Institucional Universidad de Málaga

Quantum Chemical Topology Paul PopelierManchester Institute of Biotechnology (MIB) and School of ChemistryUniversity of Manchester, Great BritainAbstractQuantum 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 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 HYPERLINK \l "_ENREF_5" \o "Popelier, 2012 #6121"  ADDIN EN.CITE <EndNote><Cite><Author>Popelier</Author><Year>2012</Year><RecNum>6121</RecNum><DisplayText><style face="superscript">5</style></DisplayText><record><rec-number>6121</rec-number><foreign-keys><key app="EN" db-id="rvpf9vv9i9z9s8exawb50v99ef5xe5w0f25e">6121</key></foreign-keys><ref-type name="Journal Article">17</ref-type><contributors><authors><author>Popelier, P.L.A.</author></authors></contributors><titles><title>Quantum Chemical Topology: Knowledgeable Atoms in Peptides         </title><secondary-title>AIP Conf.Proc.</secondary-title></titles><periodical><full-title>AIP Conf.Proc.</full-title></periodical><pages>261-268</pages><volume>1456</volume><dates><year>2012</year></dates><urls></urls></record></Cite></EndNote>5 can be used to enhance the realism of the electrostatic energy a protein force field,, including polarisation and charge transfer. (1)	Popelier, P. L. A.; Brémond, É. A. G. Int J Quantum Chem 2009, 109, 2542.(2)	Popelier, P. L. A. In Structure and Bonding. Intermolecular Forces and Clusters,                Ed, D.J.Wales; Springer: Heidelberg, Germany, 2005; Vol. 115, p 1.(3)	Bader, R. F. W. Atoms in Molecules. A Quantum Theory.; Oxford Univ. Press:                 Oxford, Great Britain, 1990.(4)	Popelier, P. L. A. Atoms in Molecules. An Introduction.; Pearson Education:                  London, Great Britain, 2000.(5)	Popelier, P. L. A. AIP Conf.Proc. 2012, 1456, 261.(6)	Mills, M. J. L.; Popelier, P. L. A. Theor.Chem.Acc. 2012, 131, 1137.(7)	Kandathil, S. M.; Fletcher, T. L.; Yuan, Y.; Knowles, J.; Popelier, P. L. A.                  J.Comp.Chem. 2013, in press.(2)	Popelier, P. L. A. In Structure and Bonding. Intermolecular Forces and Clusters,                Ed, D.J.Wales; Springer: Heidelberg, Germany, 2005; Vol. 115, p 1.(3)	Bader, R. F. W. Atoms in Molecules. A Quantum Theory.; Oxford Univ. Press:                 Oxford, Great Britain, 1990.(4)	Popelier, P. L. A. Atoms in Molecules. An Introduction.; Pearson Education:                  London, Great Britain, 2000.(5)	Popelier, P. L. A. AIP Conf.Proc. 2012, 1456, 261.(6)	Mills, M. J. L.; Popelier, P. L. A. Theor.Chem.Acc. 2012, 131, 1137.(7)	Kandathil, S. M.; Fletcher, T. L.; Yuan, Y.; Knowles, J.; Popelier, P. L. A.                  J.Comp.Chem. 2013, in press.PAGE  2

Quantum Chemical Topology

Repositorio Institucional de la Universidad de Málaga

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Quantum Chemical Topology

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Repositorio Institucional de la Universidad de Málaga