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A Generic Force Field Based on Quantum Chemical Topology

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Modern Charge-Density Analysis

Abstract

This paper presents the present status of force fields, their need in nanosecond simulations of systems of current chemical and biological interest, and finally the important steps in charge density research that are paving the way to generic force fields more tightly related to the real physics of chemical intra- and intermolecular interactions. The transferability of force fields is discussed, emphasizing that “fitting” procedures will be progressively replaced by “learning” procedures of how a molecule react to an embedding environment. The various components of interactions between molecules are also discussed.

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Authors and Affiliations

  1. Manchester Interdisciplinary Biocentre (MIB), 131 Princess Street, Manchester, M1 7DN, UK

    Paul L. A. Popelier

  2. School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK

    Paul L. A. Popelier

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  1. Paul L. A. Popelier
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Correspondence to Paul L. A. Popelier .

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  1. Istit. di Scienze e Tecn. Molec. del CNR, c/o Dipt di Chim. Fis. ed Elettrochim., CNR-ISTM, Via Golgi 19, Milano, 20133, Italy

    Carlo Gatti

  2. , Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, Bern, 3012, Switzerland

    Piero Macchi

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Popelier, P.L.A. (2011). A Generic Force Field Based on Quantum Chemical Topology. In: Gatti, C., Macchi, P. (eds) Modern Charge-Density Analysis. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3836-4_14

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