Literature DB >> 20055377

Instantaneous liquid interfaces.

Adam P Willard1, David Chandler.   

Abstract

We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse-grained density field is constructed, and the interface is defined as a constant density surface for this coarse-grained field. In applications to a molecular dynamics simulation of liquid water, it is shown that this procedure provides instructive and useful pictures of liquid-vapor interfaces and of liquid-protein interfaces.

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Year:  2010        PMID: 20055377      PMCID: PMC2834420          DOI: 10.1021/jp909219k

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN: 1520-5207            Impact factor:   2.991


  20 in total

1.  Intrinsic profiles beyond the capillary wave theory: a Monte Carlo study.

Authors:  E Chacón; P Tarazona
Journal:  Phys Rev Lett       Date:  2003-10-16       Impact factor: 9.161

2.  Observation of a dewetting transition in the collapse of the melittin tetramer.

Authors:  Pu Liu; Xuhui Huang; Ruhong Zhou; B J Berne
Journal:  Nature       Date:  2005-09-01       Impact factor: 49.962

3.  Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation.

Authors:  Jared T Fern; David J Keffer; William V Steele
Journal:  J Phys Chem B       Date:  2007-11-01       Impact factor: 2.991

4.  A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water.

Authors:  Lívia B Pártay; György Hantal; Pál Jedlovszky; Arpád Vincze; George Horvai
Journal:  J Comput Chem       Date:  2008-04-30       Impact factor: 3.376

5.  Interfacial water at hydrophobic and hydrophilic surfaces: depletion versus adsorption.

Authors:  Jirí Janecek; Roland R Netz
Journal:  Langmuir       Date:  2007-07-07       Impact factor: 3.882

6.  Hydrophobicity of protein surfaces: Separating geometry from chemistry.

Authors:  Nicolas Giovambattista; Carlos F Lopez; Peter J Rossky; Pablo G Debenedetti
Journal:  Proc Natl Acad Sci U S A       Date:  2008-02-11       Impact factor: 11.205

7.  Molecular dynamics investigation of the intrinsic structure of water-fluid interfaces via the intrinsic sampling method.

Authors:  Fernando Bresme; Enrique Chacón; Pedro Tarazona
Journal:  Phys Chem Chem Phys       Date:  2008-07-09       Impact factor: 3.676

8.  Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations.

Authors:  Rahul Godawat; Sumanth N Jamadagni; Shekhar Garde
Journal:  Proc Natl Acad Sci U S A       Date:  2009-08-25       Impact factor: 11.205

9.  Applications of computational geometry to the molecular simulation of interfaces.

Authors:  Florencio Balboa Usabiaga; Daniel Duque
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2009-04-21

10.  Effect of solute size and solute-water attractive interactions on hydration water structure around hydrophobic solutes.

Authors:  H S Ashbaugh; M E Paulaitis
Journal:  J Am Chem Soc       Date:  2001-10-31       Impact factor: 15.419

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  54 in total

1.  Arginine mutations in antibody complementarity-determining regions display context-dependent affinity/specificity trade-offs.

Authors:  Kathryn E Tiller; Lijuan Li; Sandeep Kumar; Mark C Julian; Shekhar Garde; Peter M Tessier
Journal:  J Biol Chem       Date:  2017-08-04       Impact factor: 5.157

2.  Elucidating the mechanism of selective ion adsorption to the liquid water surface.

Authors:  Dale E Otten; Patrick R Shaffer; Phillip L Geissler; Richard J Saykally
Journal:  Proc Natl Acad Sci U S A       Date:  2012-01-10       Impact factor: 11.205

3.  Extended surfaces modulate hydrophobic interactions of neighboring solutes.

Authors:  Amish J Patel; Patrick Varilly; Sumanth N Jamadagni; Hari Acharya; Shekhar Garde; David Chandler
Journal:  Proc Natl Acad Sci U S A       Date:  2011-10-10       Impact factor: 11.205

4.  A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

Authors:  Hui Sun; Jiayi Wen; Yanxiang Zhao; Bo Li; J Andrew McCammon
Journal:  J Chem Phys       Date:  2015-12-28       Impact factor: 3.488

5.  Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation.

Authors:  Yanxiang Zhao; Yuen-Yick Kwan; Jianwei Che; Bo Li; J Andrew McCammon
Journal:  J Chem Phys       Date:  2013-07-14       Impact factor: 3.488

6.  Pathways to dewetting in hydrophobic confinement.

Authors:  Richard C Remsing; Erte Xi; Srivathsan Vembanur; Sumit Sharma; Pablo G Debenedetti; Shekhar Garde; Amish J Patel
Journal:  Proc Natl Acad Sci U S A       Date:  2015-06-22       Impact factor: 11.205

7.  Exploring the impact of proteins on the line tension of a phase-separating ternary lipid mixture.

Authors:  Asanga Bandara; Afra Panahi; George A Pantelopulos; Tetsuro Nagai; John E Straub
Journal:  J Chem Phys       Date:  2019-05-28       Impact factor: 3.488

8.  Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution.

Authors:  Jacob I Monroe; Sally Jiao; R Justin Davis; Dennis Robinson Brown; Lynn E Katz; M Scott Shell
Journal:  Proc Natl Acad Sci U S A       Date:  2021-01-05       Impact factor: 11.205

9.  Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water.

Authors:  Y Elia Altabet; Amir Haji-Akbari; Pablo G Debenedetti
Journal:  Proc Natl Acad Sci U S A       Date:  2017-03-13       Impact factor: 11.205

10.  Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface.

Authors:  Shuching Ou; Sandeep Patel
Journal:  J Phys Chem B       Date:  2013-05-17       Impact factor: 2.991

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