Iain Smith

Research

Various projects around the main theme of improving the efficiency of High Performance Computing practices in biomolecular simulations

Iain is funded by the EPSRC via HECBioSim

Publication list

Kirschbaum C, Bennett J.L ,Tian Q, Sen N, Smith IPS, Wu D, Benesch JLP, Khalid S, Isom G and Robinson CV, "Following phospholipid transfer through the OmpF₃–MlaA–MlaC lipid shuttle with native mass spectrometry" (2025), PNAS, DOI 10.1073/pnas.2420041122
Smith IPS, Pedebos C, Khalid S. (2024), "Molecular Crowding Alters the Interactions of Polymyxin Lipopeptides within the Periplasm of E. coli: Insights from Molecular Dynamics", J Phys Chem B, DOI:10.1021/acs.jpcb.3c07985
Khalid S, Brandner AF, Juraschko N, Newman KE, Pedebos C, Prakaash D, Smith IPS, Waller C, Weerakoon D. (2023), "Computational microbiology of bacteria: Advancements in molecular dynamics simulations", Structure, DOI: 10.1016/j.str.2023.09.012
Pedebos C, Smith IPS, Boags A, Khalid S. (2021). “The Hitchhiker’s Guide to the Periplasm: Unexpected Molecular Interactions of Polymyxin B1 in E. coli”. Structure. https://doi.org/10.1016/j.str.2021.01.009
Gao Y, Lee J, Smith IPS, Lee H, Kim S, Qi Y, Klauda JB, Widmalm G, Khalid S, Im W. (2021) “CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides”. J Chem Inf Model. https://doi.org/10.1021/acs.jcim.0c01360
Haynes T, Smith IPS, Wallace EJ, Trick JL, Sansom MSP, Khalid S. (2018) “Electric-field driven Translocation of ssDNA through hydrophobic nanopores.” ACS Nano, 12(8), 8208-8213. https://doi.org/10.1021/acsnano.8b03365

Contact details

Dept of Biochemistry,

South Parks Road

Oxford