Thermal tuning of protein hydration in a hyperthermophilic enzyme

Autor: Giuliana Fusco, Carmen Biancaniello, Michail D. Vrettas, Alfonso De Simone

Publikováno v: Frontiers in Molecular Biosciences, Vol 9 (2022)

Water at the protein surface is an active biological molecule that plays a critical role in many functional processes. Using NMR-restrained MD simulations, we here addressed how protein hydration is tuned at high biological temperatures by analysing

Externí odkaz: https://doaj.org/article/bfb9d980bcfb438eb3f1c1b9107ab2b9

The role of structural dynamics in the thermal adaptation of hyperthermophilic enzymes

Autor: Fusco, Giuliana, Bemporad, Francesco, Chiti, Fabrizio, Dobson, Christopher M., De Simone, Alfonso

Publikováno v: Frontiers in Molecular Biosciences

Peer reviewed: True
Acknowledgements: We thank Dr Luigi Vitagliano (IBB-CNR, Italy) for discussions and critical reading of the manuscript.
Proteins from hyperthermophilic organisms are evolutionary optimised to adopt functional structures

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5799cf4cd625f6426d10644c27674683
https://doi.org/10.3389/fmolb.2022.981312

On using oscillating time-dependent restraints in MD simulation

Autor: Markus Christen, Chris Oostenbrink, Bettina G. Keller, Wilfred F. van Gunsteren

Publikováno v: Journal of Biomolecular NMR, 37(1), 1-14. Springer Netherlands
Journal of Biomolecular NMR, 37 (1)
Keller, B, Christen, M, Oostenbrink, C & van Gunsteren, W F 2007, ' On using oscillating time-dependent restraints in MD simulation ', Journal of Biomolecular NMR, vol. 37, no. 1, pp. 1-14 . https://doi.org/10.1007/s10858-006-9081-2

Journal of Biomolecular NMR, 37 (1)
ISSN:0925-2738
ISSN:1573-5001

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a95c4c41d0bd0f2b0461bff5fd59818
https://research.vu.nl/en/publications/7379762d-174d-4ba9-a3db-8c8b1369bd53

Combining Rare Events Techniques: Phase Change in Si Nanoparticles

Autor: Simone Meloni, Sergio Orlandini, Giovanni Ciccotti

Publikováno v: Journal of Statistical Physics

We describe a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of metastabilities in the manifold orthogonal to the one spanned by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ffbf4b750d86a220df37811131bba20
http://hdl.handle.net/11573/950982

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