Event Abstract Back to Event Generation of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems. Tyree D. Ratcliff1, Benjamin Kaufold1 and Curt Breneman1* 1 Rensselaer Polytechnic Institute, United States The Quantum Theory of Atoms in Molecules was used to build a library of Transferable Atom Equivalent (TAE) descriptors for platinum containing systems. These electron density derived descriptors are capable of adequately describing the quantum chemical properties of metal-containing organometallic materials by capturing the electronic properties of metal systems without a large computational overhead. TAE descriptors arose because of the need for a computational method that is accurate, polarizable, conformationally responsive, computationally inexpensive and transferable. The TAE platinum library was developed from a dataset of 64 cisplatin derivatives. With the utilization of hierarchical clustering analysis, 23 unique atom types were identified. With the development of TAE techniques for coordination environments, metal TAE descriptors can now be applied to a range of molecular compositions. As a validation measure, a predictive QSPR (Quantitative Structure Property Relationship) model for lipophilicity (log Po/w) was developed. Keywords: cheminformatic, Cheminformatic analysis, QSPR (molecular descriptors), QSPR (Quantitative Structure Properties Relationship), Atoms in molecule (AIM), Transferable Atom Equivalent (TAE) Conference: National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference , Orlando, Florida, United States, 17 Sep - 20 Sep, 2018. Presentation Type: Oral Presentation Topic: Computational Chemistry Citation: Ratcliff TD, Kaufold B and Breneman C (2019). Generation of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems.. Front. Chem. Conference Abstract: National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) 45th Annual Conference . doi: 10.3389/conf.fchem.2018.01.00044 Copyright: The abstracts in this collection have not been subject to any Frontiers peer review or checks, and are not endorsed by Frontiers. They are made available through the Frontiers publishing platform as a service to conference organizers and presenters. The copyright in the individual abstracts is owned by the author of each abstract or his/her employer unless otherwise stated. Each abstract, as well as the collection of abstracts, are published under a Creative Commons CC-BY 4.0 (attribution) licence (https://creativecommons.org/licenses/by/4.0/) and may thus be reproduced, translated, adapted and be the subject of derivative works provided the authors and Frontiers are attributed. For Frontiers’ terms and conditions please see https://www.frontiersin.org/legal/terms-and-conditions. Received: 26 Sep 2018; Published Online: 17 Jan 2019. * Correspondence: Prof. Curt Breneman, Rensselaer Polytechnic Institute, Troy, United States, brenec@rpi.edu Login Required This action requires you to be registered with Frontiers and logged in. To register or login click here. Abstract Info Abstract The Authors in Frontiers Tyree D Ratcliff Benjamin Kaufold Curt Breneman Google Tyree D Ratcliff Benjamin Kaufold Curt Breneman Google Scholar Tyree D Ratcliff Benjamin Kaufold Curt Breneman PubMed Tyree D Ratcliff Benjamin Kaufold Curt Breneman Related Article in Frontiers Google Scholar PubMed Abstract Close Back to top Javascript is disabled. Please enable Javascript in your browser settings in order to see all the content on this page.