Molecular electrostatic potentials by systematic molecular fragmentation

David M. Reid, Michael A. Collins

    Research output: Contribution to journalArticlepeer-review

    12 Citations (Scopus)

    Abstract

    A simple method is presented for estimating the molecular electrostatic potential in and around molecules using systematic molecular fragmentation. This approach estimates the potential directly from the electron density. The accuracy of the method is established for a set of organic molecules and ions. The utility of the approach is demonstrated by estimating the binding energy of a water molecule in an internal cavity in the protein ubiquitin.

    Original languageEnglish
    Article number184117
    JournalJournal of Chemical Physics
    Volume139
    Issue number18
    DOIs
    Publication statusPublished - 14 Nov 2013

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