Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Professor of Computational Chemical Biology



+44 (0)20 7594 5809i.gould




535ChemistrySouth Kensington Campus





Dr Ian Gould is a reader in the Chemical Biology section. His main interests are in the development and application of computer simulation methods to probe the relationship between structure and function in biological systems. He is one of the lead authors of the AMBER 95 force field and is continuing to develop both the force field and combined quantum mechanical/molecular mechanical methods to study reactivity in enzymatic systems. He is actively involved in the postgraduate schools in Biomolecular Science and Chemical Biology, both of which run under the umbrella of the Institute of Chemical Biology and is a member of the governing board. His college responsibilities include being a member of the IC-Atlantic committee and chairing the users group for High Performance Computing. He is a member of the ACS, RSC and MGMS.



Guo R, Donaldson PM, Fournier F, et al., Structure-Spectral Correlation and Anharmonicities in EVV 2D IR Spectroscopy

Walker RC, de Souza M, Mercer IP, et al., Successful Prediction of 1eV Stokes Shift from QMMM Application of Linear Response Theory1

Marston SSB, Choudry A, Kren V, et al., 2017, The molecular defect in hypertrophic cardiomyopathy and drugs that correct the defect, European Journal of Heart Failure, Vol:19, ISSN:1388-9842, Pages:252-252

Barlow NE, Smpokou E, Friddin MS, et al., 2017, Engineering plant membranes using droplet interface bilayers, Biomicrofluidics, Vol:11, ISSN:1932-1058

Zamora JE, Papadaki M, Messer AE, et al., 2016, Troponin structure: its modulation by Ca2+ and phosphorylation studied by molecular dynamics simulations, Physical Chemistry Chemical Physics, Vol:18, ISSN:1463-9076, Pages:20691-20707

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