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Theoretical and computational chemistry Molecular Informatics

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Personal profile

Personal Statement

I am a Senior Lecturer in Chemistry at the University of Stratchlyde.  I was born in London, but grew up in Cumbria in north west England.  After obtaining a Masters degree in Chemistry from the University of Sheffield, I worked as a synthesis chemist for Norbrook Laboratories before reading my PhD in Chemistry at the University of Cambridge.  Between 2008 and 2011, I was a postdoctoral researcher at Aarhus University in Denmark and then at the Max Planck Institute for Mathematics in the Sciences in Leipzig, Germany.   In 2012 I was awarded a Marie Curie Research Fellowship and returned to the UK to join the Department of Physics at the University of Strathclyde.  I moved to my current position in the Department of Chemistry in February 2014.

Research Interests

The main focus of my research is the development and application of molecular simulation and molecular informatics methods to solve industrially relevant problems at the interface between biochemistry and chemical physics.  Recent examples have included the design of an enzyme for use in food manufacturing (in collaboration with Chr. Hansen A/S) and the development of new methods for computational drug discovery using the Integral Equation Theory of Molecular Liquids (in collaboration with AstraZeneca).

Expertise & Capabilities

  • Theoretical and computational chemistry
  • Solvation Thermodynamics
  • Molecular Simulation
  • Cheminformatics/Bioinformatics
  • Drug Discovery
  • Biochemistry
  • Machine Learning

Education/Academic qualification

Doctor of Philosophy, University of Cambridge

Master of Chemistry, University of Sheffield


  • computational chemistry
  • molecular simulation
  • biochemistry
  • chemical physics
  • biophysics
  • bionanotechnology
  • integral equation theory of molecular liquids
  • molecular dynamics
  • molecular informatics

Fingerprint Dive into the research topics where David Palmer is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2011 2023

Research Output 2003 2020

Exploring ligand stability in protein crystal structures using binding pose metadynamics

Fusani, L., Palmer, D. S., Somers, D. O. & Wall, I. D., 7 Jan 2020, In : Journal of Chemical Information and Modeling . 12 p.

Research output: Contribution to journalArticle

Open Access
Crystal structure
Carrier concentration

Developing infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphoma

Cameron, J. M., Butler, H. J., Smith, B. R., Hegarty, M. G., Jenkinson, M. D., Syed, K., Brennan, P. M., Ashton, K., Dawson, T., Palmer, D. S. & Baker, M. J., 21 Nov 2019, In : Analyst. 144, 22, p. 6736-6750 15 p.

Research output: Contribution to journalArticle

Brain Neoplasms


Can approximate integral equation theories accurately predict solvation thermodynamics

Author: Misin, M., 1 Oct 2016

Supervisor: Fedorov, M. (Supervisor) & Palmer, D. (Supervisor)

Student thesis: Doctoral Thesis

Computational studies on molecular recognition in Chymosin complexes and related systems

Author: Ansari, S. M., 1 Oct 2017

Supervisor: Palmer, D. (Supervisor) & Tuttle, C. (Supervisor)

Student thesis: Doctoral Thesis


Chemical Structures Association Trust Grant

David Palmer (Recipient), 2 Jun 2014

Prize: Prize (including medals and awards)


Marie Curie Intra-European Fellowship (FP7-PEOPLE-2010-IEF - 272391 - IETSOL)

David Palmer (Recipient), 1 Feb 2012

Prize: Fellowship awarded competitively

integral equations

Activities 2009 2015

  • 11 Participation in conference
  • 3 Organiser of major conference
  • 2 Visiting an external academic institution
  • 1 Journal or guest editorship

ScotCHEM 2015

David Palmer (Organiser)
26 Jun 2015

Activity: Participating in or organising an event typesOrganiser of major conference