Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations
Abstract
Positional fluctuations of an atom in a protein can be described as motion in an effective local energy minimum created by the surrounding protein atoms. The dependence of atomic fluctuations on both temperature (T) and pressure (P) has been used to probe the nature of these minima, which are generally described as harmonic in experiments such as x-ray crystallography and neutron scattering. Here, a quasiharmonic analysis method is presented in which the P-T dependence of atomic fluctuations is in terms of an intrinsic isobaric thermal expansivity αP and an intrinsic isothermal compressibility κT. The method is tested on previously reported mean-square displacements from P-T molecular dynamics simulations of lysozyme, which were interpreted to have a pressure-independent dynamical transition Tg near 200 K and a change in the pressure dependence near 480 MPa. Our quasiharmonic analysis of the same data shows that the P-T dependence can be described in terms of αP and κT where below Tg, the temperature dependence is frozen at the Tg value. In addition, the purported transition at 480 MPa is reinterpreted as a consequence of the pressure dependence of Tg and the quasiharmonic frequencies. The former also indicates that barrier heights between substates are pressure dependentmore »
- Authors:
-
- Georgetown Univ., Washington, DC (United States)
- George Washington Univ., Washington, DC (United States)
- Publication Date:
- Research Org.:
- Carnegie Inst. of Washington, Washington, DC (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1535347
- Alternate Identifier(s):
- OSTI ID: 1395194
- Grant/Contract Number:
- NA0002006; NA-0002006
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 147; Journal Issue: 12; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics
Citation Formats
Rodgers, Jocelyn M., Hemley, Russell J., and Ichiye, Toshiko. Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations. United States: N. p., 2017.
Web. doi:10.1063/1.5003823.
Rodgers, Jocelyn M., Hemley, Russell J., & Ichiye, Toshiko. Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations. United States. https://doi.org/10.1063/1.5003823
Rodgers, Jocelyn M., Hemley, Russell J., and Ichiye, Toshiko. Wed .
"Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations". United States. https://doi.org/10.1063/1.5003823. https://www.osti.gov/servlets/purl/1535347.
@article{osti_1535347,
title = {Quasiharmonic analysis of protein energy landscapes from pressure-temperature molecular dynamics simulations},
author = {Rodgers, Jocelyn M. and Hemley, Russell J. and Ichiye, Toshiko},
abstractNote = {Positional fluctuations of an atom in a protein can be described as motion in an effective local energy minimum created by the surrounding protein atoms. The dependence of atomic fluctuations on both temperature (T) and pressure (P) has been used to probe the nature of these minima, which are generally described as harmonic in experiments such as x-ray crystallography and neutron scattering. Here, a quasiharmonic analysis method is presented in which the P-T dependence of atomic fluctuations is in terms of an intrinsic isobaric thermal expansivity αP and an intrinsic isothermal compressibility κT. The method is tested on previously reported mean-square displacements from P-T molecular dynamics simulations of lysozyme, which were interpreted to have a pressure-independent dynamical transition Tg near 200 K and a change in the pressure dependence near 480 MPa. Our quasiharmonic analysis of the same data shows that the P-T dependence can be described in terms of αP and κT where below Tg, the temperature dependence is frozen at the Tg value. In addition, the purported transition at 480 MPa is reinterpreted as a consequence of the pressure dependence of Tg and the quasiharmonic frequencies. The former also indicates that barrier heights between substates are pressure dependent in these data. Furthermore, the insights gained from this quasiharmonic analysis, which was of the energy landscape near the native state of a protein, suggest that similar analyses of other simulations may be useful in understanding such phenomena as pressure-induced protein unfolding.},
doi = {10.1063/1.5003823},
journal = {Journal of Chemical Physics},
number = 12,
volume = 147,
place = {United States},
year = {Wed Sep 27 00:00:00 EDT 2017},
month = {Wed Sep 27 00:00:00 EDT 2017}
}
Web of Science
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Works referencing / citing this record:
Adaptations for pressure and temperature effects on loop motion in Escherichia coli and Moritella profunda dihydrofolate reductase
journal, March 2019
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- High Pressure Research, Vol. 39, Issue 2
Effects of Pressure and Temperature on the Atomic Fluctuations of Dihydrofolate Reductase from a Psychropiezophile and a Mesophile
journal, March 2019
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