| Title: | Potts spins, protein conformations and implicit water model |
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| Authors: | ID Badasyan, Artem (Author) |
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| Files: |  https://bionano8.nanofun.edu.pl/#speakers
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| Language: | English |
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| Work type: | Unknown |
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| Typology: | 1.10 - Published Scientific Conference Contribution Abstract (invited lecture) |
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| Organization: | UNG - University of Nova Gorica
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| Abstract: | I will summarize past and current achievements in the field of spin model applications to protein conformations. Using classical Statistical Mechanics scheme and 1D many-body Hamiltonian, exact partition function can be estimated, giving access to the free energy, order parameter and specific heat. I will introduce a simplified water model as an additive term at the level of Hamiltonian, and will show how the solvent degrees of freedom can be summed out. The suggested procedure results in the effective Hamiltonian with the temperature dependent hydrogen bonding energy. If the many-body range is reduced to the nearest neighbour, the approach reduces to the Zimm-Bragg model. Obtained expressions for the order parameter and the specific heat nicely fit to the corresponding experiments for protein folding, providing an alternative or complementary scheme for the processing of experimental data. |
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| Keywords: | protein folding, Zimm-Bragg, protein-water interactions |
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| Year of publishing: | 2023 |
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| Number of pages: | Str. 61 |
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| PID: | 20.500.12556/RUNG-8263-ac839435-1d5a-b409-3f27-b7e4788f9ada  |
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| COBISS.SI-ID: | 156113923 |
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| UDC: | 53 |
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| NUK URN: | URN:SI:UNG:REP:IMEO3WRY |
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| Publication date in RUNG: | 19.06.2023 |
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| Views: | 1076 |
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| Downloads: | 6 |
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| Metadata: |     |
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