Literature DB >> 22383857

Integral equations in the study of polar and ionic interaction site fluids.

Jesse J Howard1, B Montgomery Pettitt.   

Abstract

In this review article we consider some of the current integral equation approaches and application to model polar liquid mixtures. We consider the use of multidimensional integral equations and in particular progress on the theory and applications of three dimensional integral equations. The IEs we consider may be derived from equilibrium statistical mechanical expressions incorporating a classical Hamiltonian description of the system. We give example including salt solutions, inhomogeneous solutions and systems including proteins and nucleic acids.

Entities:  

Year:  2011        PMID: 22383857      PMCID: PMC3286808          DOI: 10.1007/s10955-011-0260-5

Source DB:  PubMed          Journal:  J Stat Phys        ISSN: 0022-4715            Impact factor:   1.548


  26 in total

1.  Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes.

Authors:  Niharendu Choudhury; B Montgomery Pettitt
Journal:  J Phys Chem B       Date:  2006-04-27       Impact factor: 2.991

2.  Integral equation study of hydrophobic interaction: a comparison between the simple point charge model for water and a Lennard-Jones model for solvent.

Authors:  Tomonari Sumi; Hideo Sekino
Journal:  J Chem Phys       Date:  2007-04-14       Impact factor: 3.488

3.  Theoretical analysis on changes in thermodynamic quantities upon protein folding: essential role of hydration.

Authors:  Takashi Imai; Yuichi Harano; Masahiro Kinoshita; Andriy Kovalenko; Fumio Hirata
Journal:  J Chem Phys       Date:  2007-06-14       Impact factor: 3.488

4.  Three-dimensional distribution function theory for the prediction of protein-ligand binding sites and affinities: application to the binding of noble gases to hen egg-white lysozyme in aqueous solution.

Authors:  Takashi Imai; Ryusuke Hiraoka; Tomoyoshi Seto; Andriy Kovalenko; Fumio Hirata
Journal:  J Phys Chem B       Date:  2007-09-08       Impact factor: 2.991

Review 5.  Optimized theory for simple and molecular fluids.

Authors:  M Marucho; B Montgomery Pettitt
Journal:  J Chem Phys       Date:  2007-03-28       Impact factor: 3.488

6.  On the proton exclusion of aquaporins: a statistical mechanics study.

Authors:  Saree Phongphanphanee; Norio Yoshida; Fumio Hirata
Journal:  J Am Chem Soc       Date:  2008-01-11       Impact factor: 15.419

7.  Locating missing water molecules in protein cavities by the three-dimensional reference interaction site model theory of molecular solvation.

Authors:  Takashi Imai; Ryusuke Hiraoka; Andriy Kovalenko; Fumio Hirata
Journal:  Proteins       Date:  2007-03-01

8.  Ion and solvent density distributions around canonical B-DNA from integral equations.

Authors:  Jesse J Howard; Gillian C Lynch; B Montgomery Pettitt
Journal:  J Phys Chem B       Date:  2010-12-29       Impact factor: 2.991

9.  Water molecules in a protein cavity detected by a statistical-mechanical theory.

Authors:  Takashi Imai; Ryusuke Hiraoka; Andriy Kovalenko; Fumio Hirata
Journal:  J Am Chem Soc       Date:  2005-11-09       Impact factor: 15.419

10.  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

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  5 in total

1.  Solvation and cavity occupation in biomolecules.

Authors:  Gillian C Lynch; John S Perkyns; Bao Linh Nguyen; B Montgomery Pettitt
Journal:  Biochim Biophys Acta       Date:  2014-09-28

2.  Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

Authors:  In Suk Joung; Tyler Luchko; David A Case
Journal:  J Chem Phys       Date:  2013-01-28       Impact factor: 3.488

3.  Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace.

Authors:  Cheng Zhang; Chun-Liang Lai; B Montgomery Pettitt
Journal:  Mol Simul       Date:  2016-07-05       Impact factor: 2.178

4.  Continuum Electrostatic Behavior of a 3D-RISM Theory.

Authors:  Benoît Roux
Journal:  J Phys Chem B       Date:  2020-08-17       Impact factor: 2.991

5.  A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.

Authors:  Jean-François Truchon; B Montgomery Pettitt; Paul Labute
Journal:  J Chem Theory Comput       Date:  2014-01-14       Impact factor: 6.006

  5 in total

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