Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

Pezzella, Marco and El Hage, Krystel and Niesen, Michiel J. M. and Shin, Sucheol and Willard, Adam P. and Meuwly, Markus and Karplus, Martin. (2020) Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. Journal of Physical Chemistry B, 124 (30). pp. 6540-6554.

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Official URL: https://edoc.unibas.ch/80557/

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The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin (Hb) and dimeric melittin. For the T-0 to R-0 transition in Hb, it is found that LH provides additional molecular-level insight into the Perutz mechanism, i.e., the breaking and formation of salt bridges at the alpha(1)/beta(2) and alpha(2)/beta(1) interface is accompanied by changes in LH. For Hb in cubic water boxes with 90 and 120 A edge length it is observed that following a decrease in LH as a consequence of reduced water density or change of water orientation at the protein/water interface the alpha/beta interfaces are destabilized; this is a hallmark of the Perutz stereochemical model for the T to R transition in Hb. The present work thus provides a dynamical view of the classical structural model relevant to the molecular foundations of Hb function. For dimeric melittin, earlier results by Cheng and Rossky [Nature 1998, 392, 696-699] are confirmed and interpreted on the basis of LH from simulations in which the protein structure is frozen. For the flexible melittin dimer, the changes in the local hydration can be as much as 30% greater than for the rigid dimer, reflecting the fact that protein and water dynamics are coupled.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Mar 2021 10:16
Deposited On:16 Mar 2021 10:16

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