Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Professor of Computational Chemical Biology



+44 (0)20 7594 5809i.gould




110BMolecular Sciences Research HubWhite City 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

Yuan Q, Toroz D, Kidley N, et al., 2018, Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil, Journal of Physical Chemistry A, Vol:122, ISSN:1089-5639, Pages:4285-4293


Wang S, Gould I, 2018, All-atom molecular dynamics of an ion-channel formed by viral protein U in lipid bilayers, 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, AMER CHEMICAL SOC, ISSN:0065-7727

Marston SB, Messer AE, Eiros-Zamora J, et al., 2018, The Molecular Defects in Ca2+ Regulation due to Mutations that Cause Hypertrophic Cardiomyopathy can be Reversed by Small Molecules that Bind to Troponin, 62nd Annual Meeting of the Biophysical-Society, CELL PRESS, Pages:37A-37A, ISSN:0006-3495

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