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In silico screening of bioactive and biomimetic solutes using Integral Equation Theory

Palmer, David S. and Chuev, Gennady N. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Current Pharmaceutical Design, 17 (17). pp. 1695-1708. ISSN 1381-6128

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Abstract

The Integral Equation Theory (IET) of Molecular Liquids is a theoretical framework for modelling solution phase behaviour that has recently found new applications in computational drug design. IET allows calculation of solvation thermodynamic parameters at significantly lower computational expense than explicit solvent simulations, but also provides information about the microscopic solvent structure that is not accessible by implicit continuum models. In this review we focus on recent advances in two fields of research using these methods: (i) calculation of the hydration free energies of bioactive molecules; (ii) modelling the aggregation of biomimetic molecules. In addition, we discuss sources of experimental solvation data for druglike molecules.

Item type: Article
ID code: 39168
Keywords: molecular integral equation theory , biomimetic solutes , in silico screening, Solid state physics. Nanoscience, Chemistry
Subjects: Science > Physics > Solid state physics. Nanoscience
Science > Chemistry
Department: Faculty of Science > Physics
Technology and Innovation Centre > Bionanotechnology
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 16 Apr 2012 12:01
    Last modified: 12 Jun 2013 14:33
    URI: http://strathprints.strath.ac.uk/id/eprint/39168

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