Novel Methods to Calculate Hydration Thermodynamic Parameters for Pharmaceutical and Pollutant Molecules

  • Palmer, David (Principal Investigator)
  • Fedorov, Maxim, (Principal Investigator)

Project: Internally funded project

Project Details

Description

96,000 CPU hours on the Juropa supercomputer at the Jülich Supercomputing Centre, Germany.
StatusFinished
Effective start/end date1/01/1131/10/11

Research Output

  • 1 Speech
  • 1 Literature review

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

Open Access
File
  • 99 Citations (Scopus)
    197 Downloads (Pure)

    Computing intrinsic aqueous solubility of crystalline organic molecules

    Palmer, D. & Fedorov, M., 4 Sep 2013.

    Research output: Contribution to conferenceSpeech

  • Activities

    • 3 Participation in conference
    • 1 Journal or guest editorship

    Journal of Physics: Condensed Matter (Journal)

    David Palmer (Guest editor)
    1 Jan 20151 Jan 2016

    Activity: Publication peer-review and editorial work typesJournal or guest editorship

    Modelling Molecules and Materials – M3 MGMS Meeting

    David Palmer (Participant)
    20 Aug 201422 Aug 2014

    Activity: Participating in or organising an event typesParticipation in conference

    Tools and Strategies to Find Chemical Probes for Your Protein - The Role of Computer-Aided Drug Discovery

    David Palmer (Participant)
    15 Nov 2013

    Activity: Participating in or organising an event typesParticipation in conference