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AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes

AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes
AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes
In this talk I will introduce new geometric models for both molecules and molecular conformational spaces. I will show that these models allow us to define a symmetry group associated to a molecule that, in some sense, generalises the so-called complete nuclear permutation inversion group. I will also present the results of a systematic analysis on the conformational spaces of molecules and their energy landscapes using topological data analysis (TDA). These results will show that TDA provides the chemistry community with efficient methods to study the mathematical structures underlying the molecular conformational spaces and their energy landscapes.
AI3SD Event, Chemistry, Geometry, Mathematics, Molecules, Topological Data Analysis, Topology
Membrillo Solis, Ingrid
c458faf5-8cdb-4618-ba90-f8a90209f20a
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Hooper, Victoria
af1a99f1-7848-4d5c-a4b5-615888838d84
Membrillo Solis, Ingrid
c458faf5-8cdb-4618-ba90-f8a90209f20a
Kanza, Samantha
b73bcf34-3ff8-4691-bd09-aa657dcff420
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Niranjan, Mahesan
5cbaeea8-7288-4b55-a89c-c43d212ddd4f
Hooper, Victoria
af1a99f1-7848-4d5c-a4b5-615888838d84

Membrillo Solis, Ingrid (2020) AI3SD Video: New theoretical and data-driven approaches to the study of molecular conformational spaces and energy landscapes. Kanza, Samantha, Frey, Jeremy G., Niranjan, Mahesan and Hooper, Victoria (eds.) AI3SD Winter Seminar Series, Online, Southampton, United Kingdom. 18 Nov 2020 - 24 Feb 2021 . (doi:10.5258/SOTON/P0088).

Record type: Conference or Workshop Item (Other)

Abstract

In this talk I will introduce new geometric models for both molecules and molecular conformational spaces. I will show that these models allow us to define a symmetry group associated to a molecule that, in some sense, generalises the so-called complete nuclear permutation inversion group. I will also present the results of a systematic analysis on the conformational spaces of molecules and their energy landscapes using topological data analysis (TDA). These results will show that TDA provides the chemistry community with efficient methods to study the mathematical structures underlying the molecular conformational spaces and their energy landscapes.

Video
AI3SDWinterSeminarSeries-1-Topology-IMS-181120 - Version of Record
Available under License Creative Commons Attribution.
Download (117MB)

More information

Published date: 18 November 2020
Additional Information: Ingrid Membrillo Solis is a research fellow at the University of Southampton since September 2018. She is currently working on problems from algebraic topology, differential geometry and topological data analysis. Ingrid os interested in unstable homotopy theory, fibre bundles, mapping spaces, actions of Lie groups on manifolds, spectral geometry of orbifolds, and their connections to other disciplines such as physics, chemistry and biology.
Venue - Dates: AI3SD Winter Seminar Series, Online, Southampton, United Kingdom, 2020-11-18 - 2021-02-24
Keywords: AI3SD Event, Chemistry, Geometry, Mathematics, Molecules, Topological Data Analysis, Topology

Identifiers

Local EPrints ID: 447579
URI: http://eprints.soton.ac.uk/id/eprint/447579
PURE UUID: 4c9d7a75-d7a1-4ce1-bb57-6aae930fc880
ORCID for Ingrid Membrillo Solis: ORCID iD orcid.org/0000-0002-9209-3042
ORCID for Samantha Kanza: ORCID iD orcid.org/0000-0002-4831-9489
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 16 Mar 2021 17:43
Last modified: 26 Mar 2021 03:00

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Contributors

Editor: Samantha Kanza ORCID iD
Editor: Jeremy G. Frey ORCID iD
Editor: Mahesan Niranjan
Editor: Victoria Hooper

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