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

Project: Internally funded project

96,000 CPU hours on the Juropa supercomputer at the Jülich Supercomputing Centre, Germany.

Status	Finished
Effective start/end date	1/01/11 → 31/10/11

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 journal › Literature review › peer-review

Open Access
File
177 Link opens in a new tab Citations (Scopus)

356 Downloads (Pure)
Computing intrinsic aqueous solubility of crystalline organic molecules
Palmer, D. & Fedorov, M., 4 Sept 2013.
Research output: Contribution to conference › Presentation/Speech

Journal of Physics: Condensed Matter (Journal)
Palmer, D. (Guest editor)
1 Jan 2015 → 1 Jan 2016
Activity: Publication Peer-Review and Editorial Work › Journal or guest editorship
Modelling Molecules and Materials – M3 MGMS Meeting
Palmer, D. (Participant)
20 Aug 2014 → 22 Aug 2014
Activity: Presenting or Organising an Event › Participation in conference
Tools and Strategies to Find Chemical Probes for Your Protein - The Role of Computer-Aided Drug Discovery
Palmer, D. (Participant)
15 Nov 2013
Activity: Presenting or Organising an Event › Participation in conference

Project Details