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SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.

Mark D Driver1, Mark J Williamson1, Nicola De Mitri1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

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|October 29, 2021
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Summary

We introduce SSIPTools, a software suite for generating Surface Site Interaction Point (SSIP) molecular descriptors. These tools model noncovalent interactions in organic molecules, aiding in computational chemistry research.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical organic chemistry

Background:

  • Noncovalent interactions are crucial for molecular behavior.
  • Accurate modeling of these interactions requires robust molecular descriptors.
  • Existing methods may not fully capture the nuances of surface site interactions.

Purpose of the Study:

  • To introduce the SSIPTools software suite.
  • To enable the generation and application of Surface Site Interaction Point (SSIP) molecular descriptors.
  • To facilitate the modeling of noncovalent interactions in neutral organic molecules.

Main Methods:

  • Implementation of a workflow for SSIP descriptor generation.
  • Development of Functional Group Interaction Profiles (FGIPs) applications.
  • Integration of Solvent Similarity Indexes (SSIs) based on the SSIMPLE approach.

Main Results:

  • A comprehensive software suite (SSIPTools) is now available.
  • The suite enables efficient calculation of SSIP descriptors.
  • FGIPs and SSIs are provided for advanced molecular modeling.

Conclusions:

  • SSIPTools provides a valuable resource for computational chemists.
  • The software facilitates accurate modeling of noncovalent interactions.
  • This approach enhances the understanding of molecular properties and behavior.