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





Ian Gould joined the Department of Chemistry in March 1995. Prior to his appointment he was an advanced research fellow in the Chemistry Department at the University of Manchester, 1992-1995. He had the good fortune to be a PDRA at the University of California at San Francisco (UCSF) 1989-1992 under the guidance of Peter Kollman.

Ian is co-founder of the Institute of Chemical Biology ( ), which co-ordinates teaching and research activities in Chemical Biology. His research interests are in the broad area of computational chemical biology, this involves the development and application of a wide variety of techniques from Quantum Chemistry, Molecular Mechanics, Molecular Dynamics, Machine Learning and Artificial Intelligence.

Since 1989 Ian’s professional career has been associated with the Molecular Mechanics/ Molecular Dynamics package AMBER (, both the software package and the force fields, he is an author of the 1995 Cornell et all AMBER force field and the Lipid 14 force field. Ian’s research group have sort to leavarge the absolute peak performance from “State of the Art” computing. This included the early adoption of Beowoulf Linux clusters.Today our research interests are still at the forefront of what is possible using a large number of GPU's




Vilar Compte R, Reeh K, Summers P, et al., 2020, Design, synthesis and evaluation of a tripodal receptor for phosphatidylinositol phosphates, Scientific Reports, Vol:10, ISSN:2045-2322

Kavanagh MA, Karlsson JK, Colburn JD, et al., 2020, A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation, Proceedings of the National Academy of Sciences of Usa, Vol:117, ISSN:0027-8424, Pages:19705-19712

Toroz D, Khanna T, Gould I, 2019, Modelling the effect of BSEP inhibitors in lipid bilayers by means of all atom Molecular Dynamics (MD) simulation, Acs Omega, Vol:4, ISSN:2470-1343, Pages:3341-3350

Gould I, Toroz D, Gould I, et al., 2019, A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity, Scientific Reports, Vol:9, ISSN:2045-2322


Kavanagh M, Gould I, Barter L, 2019, Excited states of the photosystem II reaction center, ACS Fall National Meeting and Exposition, AMER CHEMICAL SOC, ISSN:0065-7727

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