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The Partition Function of Large Biomolecules, and its Relevance to Infrared and Terahertz Spectroscopy

The Partition Function of Large Biomolecules, and its Relevance to Infrared and Terahertz Spectroscopy
The Partition Function of Large Biomolecules, and its Relevance to Infrared and Terahertz Spectroscopy
Molecules of biological interest such as proteins and enzymes are typically very large compared to those traditionally studied by infrared and terahertz spectroscopy. The ‘average’ protein has some 5000 atoms and 15,000 vibrational modes. We show that this leads to extreme values of the partition function, essentially the probability of finding a molecule in the ground state, at room temperature. In fact for a practical sample at 300K the probability of finding a molecule in the ground state (or any other specific state) is vanishingly small since the partition function exceeds the number of molecules present by many orders of magnitude. Some implications of this fact for spectroscopy of these molecules, such as the impact of ‘anharmonic broadening’, sum and difference bands, are discussed.
Infrared, partition functions, proteins, spectroscopy, terahertz
Rutt, H.N.
e09fa327-0c01-467a-9898-4e7f0cd715fc
Rutt, H.N.
e09fa327-0c01-467a-9898-4e7f0cd715fc

(2007) The Partition Function of Large Biomolecules, and its Relevance to Infrared and Terahertz Spectroscopy. Applied Mathematics Informal Lunchtime Seminar.

Record type: Conference or Workshop Item (Other)

Abstract

Molecules of biological interest such as proteins and enzymes are typically very large compared to those traditionally studied by infrared and terahertz spectroscopy. The ‘average’ protein has some 5000 atoms and 15,000 vibrational modes. We show that this leads to extreme values of the partition function, essentially the probability of finding a molecule in the ground state, at room temperature. In fact for a practical sample at 300K the probability of finding a molecule in the ground state (or any other specific state) is vanishingly small since the partition function exceeds the number of molecules present by many orders of magnitude. Some implications of this fact for spectroscopy of these molecules, such as the impact of ‘anharmonic broadening’, sum and difference bands, are discussed.

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More information

Published date: 2007
Additional Information: Event Dates: 28 November 2007
Venue - Dates: Applied Mathematics Informal Lunchtime Seminar, 2007-11-28
Keywords: Infrared, partition functions, proteins, spectroscopy, terahertz
Organisations: Optoelectronics Research Centre

Identifiers

Local EPrints ID: 264654
URI: http://eprints.soton.ac.uk/id/eprint/264654
PURE UUID: 4dab9873-3d84-42d6-8dfc-55aea88912d5

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Date deposited: 08 Oct 2007
Last modified: 18 Jul 2017 07:33

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Contributors

Author: H.N. Rutt

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