Literature DB >> 17299045

Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.

Je-Luen Li1, Roberto Car, Chao Tang, Ned S Wingreen.   

Abstract

We employ fully quantum-mechanical molecular dynamics simulations to evaluate the force between two methanes dissolved in water, as a model for hydrophobic association. A stable configuration is found near the methane-methane contact separation, while a shallow second potential minimum occurs for the solvent-separated configuration. The strength and shape of the potential of mean force are in conflict with earlier classical force-field simulations but agree well with a simple hydrophobic burial model which is based on solubility experiments. Examination of solvent dynamics reveals stable water cages at several specific methane-methane separations.

Entities:  

Year:  2007        PMID： 17299045      PMCID： PMC1815233          DOI： 10.1073/pnas.0610945104

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  19 in total

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2.  Generalized Gradient Approximation Made Simple.

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Authors:  T Head-Gordon
Journal:  Proc Natl Acad Sci U S A       Date:  1995-08-29       Impact factor: 11.205

4.  Peptides with selective affinity for carbon nanotubes.

Authors:  Siqun Wang; Elen S Humphreys; Sung-Yoon Chung; Daniel F Delduco; Steven R Lustig; Hong Wang; Kimberley N Parker; Nancy W Rizzo; Shekhar Subramoney; Yet-Ming Chiang; Anand Jagota
Journal:  Nat Mater       Date:  2003-03       Impact factor: 43.841

5.  Unified approach for molecular dynamics and density-functional theory.

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Journal:  Phys Rev Lett       Date:  1985-11-25       Impact factor: 9.161

6.  Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

Authors:  P H-L Sit; Nicola Marzari
Journal:  J Chem Phys       Date:  2005-05-22       Impact factor: 3.488

7.  Theory of hydrophobic interactions.

Authors:  H A Scheraga
Journal:  J Biomol Struct Dyn       Date:  1998-10

8.  Reconciling the magnitude of the microscopic and macroscopic hydrophobic effects.

Authors:  K A Sharp; A Nicholls; R F Fine; B Honig
Journal:  Science       Date:  1991-04-05       Impact factor: 47.728

9.  Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations.

Authors:  Alexandre V Morozov; Tanja Kortemme; Kiril Tsemekhman; David Baker
Journal:  Proc Natl Acad Sci U S A       Date:  2004-04-26       Impact factor: 11.205

10.  Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.

Authors:  Balázs Hetényi; Filippo De Angelis; Paolo Giannozzi; Roberto Car
Journal:  J Chem Phys       Date:  2004-05-08       Impact factor: 3.488
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  11 in total

1.  What happens to hydrophobic interactions during transfer from the solution to the gas phase? The case of electrospray-based soft ionization methods.

Authors:  Konstantin Barylyuk; Roman M Balabin; Dan Grünstein; Raghavendra Kikkeri; Vladimir Frankevich; Peter H Seeberger; Renato Zenobi
Journal:  J Am Soc Mass Spectrom       Date:  2011-04-26       Impact factor: 3.109

2.  Dissecting hydrophobicity.

Authors:  Giulia Galli
Journal:  Proc Natl Acad Sci U S A       Date:  2007-02-13       Impact factor: 11.205

3.  Peptide aggregation in finite systems.

Authors:  Gurpreet Singh; Ivan Brovchenko; Alla Oleinikova; Roland Winter
Journal:  Biophys J       Date:  2008-07-11       Impact factor: 4.033

4.  Pairwise-additive hydrophobic effect for alkanes in water.

Authors:  Jianzhong Wu; John M Prausnitz
Journal:  Proc Natl Acad Sci U S A       Date:  2008-07-03       Impact factor: 11.205

5.  Molecular simulation of protein-surface interactions: benefits, problems, solutions, and future directions.

Authors:  Robert A Latour
Journal:  Biointerphases       Date:  2008-09       Impact factor: 2.456

6.  Ion disturbance and clustering in the NaCl water solutions.

Authors:  Qiang Zhang; Xia Zhang; Dong-Xia Zhao
Journal:  J Mol Model       Date:  2012-09-23       Impact factor: 1.810

7.  Electrostatic contribution from solvent in modulating single-walled carbon nanotube association.

Authors:  Shu-Ching Ou; Sandeep Patel
Journal:  J Chem Phys       Date:  2014-09-21       Impact factor: 3.488

8.  Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

Authors:  Shu-Ching Ou; Di Cui; Matthew Wezowicz; Michela Taufer; Sandeep Patel
Journal:  J Comput Chem       Date:  2015-04-13       Impact factor: 3.376

9.  Dehydration of main-chain amides in the final folding step of single-chain monellin revealed by time-resolved infrared spectroscopy.

Authors:  Tetsunari Kimura; Akio Maeda; Shingo Nishiguchi; Koichiro Ishimori; Isao Morishima; Takashi Konno; Yuji Goto; Satoshi Takahashi
Journal:  Proc Natl Acad Sci U S A       Date:  2008-08-29       Impact factor: 11.205

10.  Shaft Function of Kinesin-1's α4 Helix in the Processive Movement.

Authors:  Yi-Long Ma; Tie Li; Yu-Mei Jin; Yi-Zhao Geng; Qing Ji
Journal:  Cell Mol Bioeng       Date:  2019-06-25       Impact factor: 2.321
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