The aim of my project is to use Molecular Dynamics (MD) simulations to investigate the interactions between biomolecules, such as peptides, and inorganic surfaces. I am particularly interested in facet selectivity of biomolecule adsorption at both aqueous quartz and gold interfaces.
'Benzene Adsorption at the Aqueous (011) alpha Quartz Interface: Is Surface Flexibility Important?', L.B. Wright, C.L. Freeman and T.R. Walsh, Mol. Simul., (2013).
'Efficient Conformational Sampling of Peptides Adsorbed onto Inorganic Surfaces: Insights from a Quartz Binding Peptide', L. B. Wright and T. R. Walsh, Phys. Chem. Chem. Phys., (2013).
'GolP-CHARMM: First-Principles Based Force-fields for the Interaction of Proteins with Au(111) and Au(100)', L.B. Wright, P.M. Rodger, S. Corni and T. R. Walsh, J. Chem. Theory Comput., (2013).
'First-principles Molecular Dynamics Simulations of NH4+ and CH3COO- adsorption at the aqueous quartz interface', L. B. Wright and T. R. Walsh , J. Chem. Phys, (2012).
'Exploring the Influence of Organic Species on Pre- and Post-nucleation Calcium Carbonate', P. Raiteri, R. Demichelis, J. D. Gale, M. Kellermeier, D. Gebauer, D. Quigley, L. B. Wright and T. R. Walsh, Faraday Discuss., (2012).
'Facet Selectivity of Binding on Quartz Surfaces: Free Energy Calculations of Amino Acid Analogue Adsorption'; L. B. Wright, T. R. Walsh, J. Phys. Chem. C, (2012).
'Ab-initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces'; A. Butenuth, G. Moras, J. Schneider, M. Koleini, S. Koppen, R. Meissner, L. B. Wright, T. R. Walsh, L. C. Ciacchi, Physica Status Solidi, (2012).