Recent Publications

Turpin, E.R. & Hirst, J.D., Transformation of the dihedral corrective map for D-amino residues using the CHARMM force field. Chem. Phys. Lett., 543, 142–147 (2012).
DOI: http://dx.doi.org/10.1016/j.cplett.2012.06.041
Do, H., Hirst, J.D. & Wheatley, R.J., Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to CO2 + CH4. J. Phys. Chem. B, 116, 4535–4542 (2012).
DOI: http://dx.doi.org/10.1021/jp212168f
Hussain, A., Shaw, P.E. & Hirst, J.D., Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. J. Cheminf., 3, 49 (2011).
DOI: http://dx.doi.org/10.1186/1758-2946-3-49
Do, H., Hirst, J.D. & Wheatley, R.J., Rapid calculation of the partition function of fluids. J. Chem. Phys., 135, 174105 (2011).
DOI: http://dx.doi.org/10.1063/1.3656296
Pu, M., Garrahan, J.P. & Hirst, J.D., Influence of solvent model on protein dynamics. Chem. Phys. Lett., 515, 283–289 (2011).
DOI: http://dx.doi.org/10.1016/j.cplett.2011.09.026
Do, H., Wheatley, R.J. & Hirst, J.D., Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide. Phys. Chem. Chem. Phys, 13, 15708–15713 (2011).
DOI: http://dx.doi.org/10.1039/c1cp21419e