Computational biomolecular design using the integral equation theory of molecular liquids: from drug discovery to bionanotechnology

Research output: Contribution to conferenceSpeech

Abstract

This speech discussed computational biomolecular design using the integral equation theory of molecular liquids.
Original languageEnglish
Publication statusPublished - 4 Mar 2015
EventThomas Graham Symposium - University of Strathclyde, Glasgow, United Kingdom
Duration: 4 Mar 20154 Mar 2015

Seminar

SeminarThomas Graham Symposium
CountryUnited Kingdom
CityGlasgow
Period4/03/154/03/15

Keywords

  • solvation
  • thomas graham symposium
  • 3DRISM
  • integral equation theory of molecular liquids
  • hydration
  • free energy
  • solubility
  • protein-ligand binding
  • thermodynamics

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  • Research Output

    • 5 Article
    • 1 Literature review

    Accurate hydration free energies at a wide range of temperatures from 3D-RISM

    Misin, M., Fedorov, M. V. & Palmer, D. S., 7 Mar 2015, In : Journal of Chemical Physics. 142, 9, 6 p., 091105.

    Research output: Contribution to journalArticle

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  • 44 Citations (Scopus)
    203 Downloads (Pure)

    Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy

    Ratkova, E. L., Palmer, D. S. & Fedorov, M. V., 2015, In : Chemical Reviews. 115, 13, p. 6312–6356 45 p.

    Research output: Contribution to journalLiterature review

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  • 104 Citations (Scopus)
    205 Downloads (Pure)

    Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

    Palmer, D. S. & Mitchell, J. B. O., 4 Aug 2014, In : Molecular Pharmaceutics. 11, 8, p. 2962–2972 11 p.

    Research output: Contribution to journalArticle

    Open Access
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    47 Citations (Scopus)
    89 Downloads (Pure)

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