Literature DB >> 21171675

Communication: On the locality of hydrogen bond networks at hydrophobic interfaces.

Bradley P Lambeth1, Christoph Junghans, Kurt Kremer, Cecilia Clementi, Luigi Delle Site.   

Abstract

The formation of structured hydrogen bond networks in the solvation shells immediate to hydrophobic solutes is crucial for a large number of water mediated processes. A long lasting debate in this context regards the mutual influence of the hydrophobic solute into the bulk water and the role of the hydrogen bond network of the bulk in supporting the solvation structure around a hydrophobic molecule. In this context we present a molecular dynamics study of the solvation of various hydrophobic molecules where the effect of different regions around the solvent can be analyzed by employing an adaptive resolution method, which can systematically separate local and nonlocal factors in the structure of water around a hydrophobic molecule. A number of hydrophobic solutes of different sizes and two different model potential interactions between the water and the solute are investigated.

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Year:  2010        PMID: 21171675     DOI: 10.1063/1.3522773

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  5 in total

1.  Open-Boundary Molecular Dynamics of a DNA Molecule in a Hybrid Explicit/Implicit Salt Solution.

Authors:  Julija Zavadlav; Jurij Sablić; Rudolf Podgornik; Matej Praprotnik
Journal:  Biophys J       Date:  2018-04-09       Impact factor: 4.033

2.  Force field measurements within the exclusion zone of water.

Authors:  Chi-Shuo Chen; Wei-Ju Chung; Ian C Hsu; Chien-Ming Wu; Wei-Chun Chin
Journal:  J Biol Phys       Date:  2011-09-09       Impact factor: 1.365

3.  Computational methods and theory for ion channel research.

Authors:  C Guardiani; F Cecconi; L Chiodo; G Cottone; P Malgaretti; L Maragliano; M L Barabash; G Camisasca; M Ceccarelli; B Corry; R Roth; A Giacomello; B Roux
Journal:  Adv Phys X       Date:  2022

4.  Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir.

Authors:  Antonios Evangelakis; Sara Panahian Jand; Luigi Delle Site
Journal:  ChemistryOpen       Date:  2022-02-25       Impact factor: 2.630

Review 5.  From adaptive resolution to molecular dynamics of open systems.

Authors:  Robinson Cortes-Huerto; Matej Praprotnik; Kurt Kremer; Luigi Delle Site
Journal:  Eur Phys J B       Date:  2021-09-23       Impact factor: 1.500

  5 in total

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