The Joint Solvation Interaction
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the solvent simultaneously accommodating the solutes,...
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MDPI AG
2024-09-01
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| Series: | Entropy |
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| Online Access: | https://www.mdpi.com/1099-4300/26/9/749 |
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| author | Ali Hassanali Colin K. Egan |
| author_facet | Ali Hassanali Colin K. Egan |
| author_sort | Ali Hassanali |
| collection | DOAJ |
| description | The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the solvent simultaneously accommodating the solutes, generalizing the typical notion of the hydrophobic interaction. We present a formal definition of the JSI within the framework of the mixture expansion, demonstrate that this definition is equivalent to the SII between rigid solutes, and propose a method, partially connected molecular dynamics, which allows one to compute the interaction with existing free energy algorithms. We also compare the JSI to the more natural generalization of the hydrophobic interaction, the indirect solvent-mediated interaction, and argue that JSI is a more useful quantity for studying solute binding thermodynamics. Direct calculation of the JSI may prove useful in developing our understanding of solvent effects in self-assembly, protein aggregation, and protein folding, for which the isolation of the JSI from the conformational component of the SII becomes important due to the intra-species flexibility. |
| format | Article |
| id | doaj-art-53ea99c6f91f4edea1a52608dc753d75 |
| institution | OA Journals |
| issn | 1099-4300 |
| language | English |
| publishDate | 2024-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj-art-53ea99c6f91f4edea1a52608dc753d752025-08-20T01:55:31ZengMDPI AGEntropy1099-43002024-09-0126974910.3390/e26090749The Joint Solvation InteractionAli Hassanali0Colin K. Egan1The “Abdus Salam” International Centre for Theoretical Physics, I-34151 Trieste, ItalyThe “Abdus Salam” International Centre for Theoretical Physics, I-34151 Trieste, ItalyThe solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the solvent simultaneously accommodating the solutes, generalizing the typical notion of the hydrophobic interaction. We present a formal definition of the JSI within the framework of the mixture expansion, demonstrate that this definition is equivalent to the SII between rigid solutes, and propose a method, partially connected molecular dynamics, which allows one to compute the interaction with existing free energy algorithms. We also compare the JSI to the more natural generalization of the hydrophobic interaction, the indirect solvent-mediated interaction, and argue that JSI is a more useful quantity for studying solute binding thermodynamics. Direct calculation of the JSI may prove useful in developing our understanding of solvent effects in self-assembly, protein aggregation, and protein folding, for which the isolation of the JSI from the conformational component of the SII becomes important due to the intra-species flexibility.https://www.mdpi.com/1099-4300/26/9/749solvation thermodynamicshydrophobic effecthydrophobic interactionhydrophilic interactioncollective effectscluster expansion |
| spellingShingle | Ali Hassanali Colin K. Egan The Joint Solvation Interaction Entropy solvation thermodynamics hydrophobic effect hydrophobic interaction hydrophilic interaction collective effects cluster expansion |
| title | The Joint Solvation Interaction |
| title_full | The Joint Solvation Interaction |
| title_fullStr | The Joint Solvation Interaction |
| title_full_unstemmed | The Joint Solvation Interaction |
| title_short | The Joint Solvation Interaction |
| title_sort | joint solvation interaction |
| topic | solvation thermodynamics hydrophobic effect hydrophobic interaction hydrophilic interaction collective effects cluster expansion |
| url | https://www.mdpi.com/1099-4300/26/9/749 |
| work_keys_str_mv | AT alihassanali thejointsolvationinteraction AT colinkegan thejointsolvationinteraction AT alihassanali jointsolvationinteraction AT colinkegan jointsolvationinteraction |