Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine |
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Authors: | Matthew?J?L?Mills Email author" target="_blank">Paul?L?A?PopelierEmail author |
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Institution: | (1) Manchester Interdisciplinary Biocentre (MIB), 131 Princess Street, Manchester, M1 7DN, UK;(2) School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK; |
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Abstract: | We present a polarisable multipolar interatomic electrostatic potential energy function for force fields and describe its
application to the pilot molecule MeNH-Ala-COMe (AlaD). The total electrostatic energy associated with 1, 4 and higher interactions
is partitioned into atomic contributions by application of quantum chemical topology (QCT). The exact atom–atom interaction
is expressed in terms of atomic multipole moments. The machine learning method Kriging is used to model the dependence of
these multipole moments on the conformation of the entire molecule. The resulting models are able to predict the QCT-partitioned
multipole moments for arbitrary chemically relevant molecular geometries. The interaction energies between atoms are predicted
for these geometries and compared to their true values. The computational expense of the procedure is compared to that of
the point charge formalism. |
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Keywords: | |
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