Centre for Theoretical Chemistry and Physics
Institute of Natural and Mathematical Sciences
Email: i.welsh (at) massey.ac.nz
CURRENT AND FUTURE RESEARCH INTERESTS
Methods for automated generation of parameters for atomic-level molecular dynamics simulations, including fragment matching and assembley and estimation of missing parameters based on quantum mechanical calculations (with group of Prof. Alan Mark, University of Queensland).
Development of a Bayesian approach for determining and refining peptide and protein structures using solution neutron diffraction data (with group of Prof. Andrew Goodwin, University of Oxford, UK)
Implementation of a novel enhanced sampling technique (with Dr Deborah Crittenden, University of Canterbury).