David Huggins

Dr David Huggins

MRC Advanced Fellow

Fellow of Pembroke College

Office: 517 Mott Bld
Phone: +44(0)1223 7 64164
Email: djh210 @ cam.ac.uk
Personal web site

TCM Group, Cavendish Laboratory
19 JJ Thomson Avenue,
Cambridge, CB3 0HE UK.

Research Group

Research

My research is focused on the development of novel computational methods to solve biological problems in the field of medicine. I use statistical mechanical methods to understand the thermodynamics of binding, with specific application to molecular design tools for developing effective new therapeutics. On the theoretical side, I am interested in computing entropy and mutual information from high-order correlations. In terms of applications, I devise methods to probe the surfaces and binding sites of proteins to find druggable targets, by identifying binding hot spots. This work is applied through collaborations with a number of drug-development projects at the University of Cambridge and elsewhere, applying rational methods to design small-molecule inhibitors.

In Plain English

I use computational methods to study biological systems, in particular those associated with disease. I study biological macromolecules such as proteins to provide insight into the structure and function as well as identify small molecules that interrupt this function. These predictions are useful in the field of drug discovery and I collaborate with research groups who can test the predictions experimentally. This is achieved as part of research projects focused on the development of drugs for diseases such as cancer, malaria and tuberculosis.

Featured Publications

Estimating translational and orientational entropies using the K -nearest neighbors algorithm DJ Huggins J. Chem. Theory Comput. 10 3617 - 3625 (2014)
PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair H Khoury-Haddad, N Guttmann-Raviv, I Ipenberg, DJ Huggins, AD Jeyasekharan, N Ayoub PNAS 111 E728-E737 (2014)
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes. DJ Huggins and MC Payne, J. Phys. Chem. B 117 8232 - 8244 (2013)
Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models DJ Huggins J. Chem. Phys. 136 064518 (2012)
Rational approaches to improving selectivity in drug design DJ Huggins, W Sherman, and B Tidor J. Med. Chem. 55 1424-1444 (2012)