Can we calculate the pKa of new drugs, based on their structure alone?
- Started
- 12th December 2011
- Research Team
- Chris Pittock, Jacek Dziedzic
- Investigators
- 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.
Categories
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