Literature DB >> 19920881

Site-renormalised molecular fluid theory: on the utility of a two-site model of water.

Kippi M Dyer1, John S Perkyns, George Stell, B Montgomery Pettitt.   

Abstract

We propose a simple, two-site model of water, using the familiar three-site Simple Point Charge (SPC) model as a guide. We briefly examine the resulting dielectric and solvation properties of the bulk fluid, both pure and in a three component mixture of apolar or ionic simple fluid solutes, using integral equation methods. The results confirm a practical utility of this simplified model, and the essential predictive properties of the site-renormalised molecular fluid theory.

Entities:  

Year:  2009        PMID: 19920881      PMCID: PMC2777734          DOI: 10.1080/00268970902845313

Source DB:  PubMed          Journal:  Mol Phys        ISSN: 0026-8976            Impact factor:   1.962


  2 in total

1.  A site-renormalized molecular fluid theory.

Authors:  Kippi M Dyer; John S Perkyns; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2007-11-21       Impact factor: 3.488

2.  A molecular site-site integral equation that yields the dielectric constant.

Authors:  Kippi M Dyer; John S Perkyns; George Stell; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2008-09-14       Impact factor: 3.488

  2 in total
  5 in total

1.  Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories.

Authors:  John S Perkyns; Gillian C Lynch; Jesse J Howard; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2010-02-14       Impact factor: 3.488

2.  Membrane disruptive antimicrobial activities of human β-defensin-3 analogs.

Authors:  U S Sudheendra; Vishnu Dhople; Aritreyee Datta; Rajiv K Kar; Charles E Shelburne; Anirban Bhunia; Ayyalusamy Ramamoorthy
Journal:  Eur J Med Chem       Date:  2014-08-07       Impact factor: 6.514

3.  Charge hydration asymmetry: the basic principle and how to use it to test and improve water models.

Authors:  Abhishek Mukhopadhyay; Andrew T Fenley; Igor S Tolokh; Alexey V Onufriev
Journal:  J Phys Chem B       Date:  2012-08-07       Impact factor: 2.991

4.  Methyl-methoxylpyrrolinone and flavinium nucleus binding signatures on falcipain-2 active site.

Authors:  Olaposi I Omotuyi
Journal:  J Mol Model       Date:  2014-08-06       Impact factor: 1.810

5.  Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.

Authors:  Kippi M Dyer; John S Perkyns; B Montgomery Pettitt
Journal:  J Phys Condens Matter       Date:  2016-08-22       Impact factor: 2.333

  5 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.