Computational Modelling Group

Can we calculate the pKa of new drugs, based on their structure alone?

12th December 2011
Research Team
Chris Pittock, Jacek Dziedzic
Chris-Kriton Skylaris

The pKa of an active compound in a pharmaceutical drug affects how it is absorbed and distributed around the human body. While there are various computational methods to predict pKa using only molecular structure data, these tend to be specialised to only one class of drug - we aim to generate a more generalised prediction method using quantum mechanics.


Life sciences simulation: Bioinformatics, Biomolecular simulations

Algorithms and computational methods: Density functional Theory, Molecular Dynamics, Molecular Mechanics, Multigrid solvers, Quantum Chemistry

Simulation software: AMBER, Onetep

Visualisation and data handling software: VMD, Xmgrace

Programming languages and libraries: Fortran, OpenMP

Computational platforms: Iridis, Linux

Transdisciplinary tags: Medicine