Imperial College London

ProfessorIanGould

Faculty of Natural SciencesDepartment of Chemistry

Professor of Computational Chemical Biology
 
 
 
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Contact

 

+44 (0)20 7594 5809i.gould

 
 
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Location

 

110BMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Publication Type
Year
to

159 results found

Yuan Q, Toroz D, Kidley N, Gould IRet al., 2018, Mechanism of Photoinduced Triplet Intermolecular Hydrogen Transfer between Cycloxydim and Chlorothalonil, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 122, Pages: 4285-4293, ISSN: 1089-5639

JOURNAL ARTICLE

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, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Marston SB, Messer AE, Eiros-Zamora J, Gould I, Papadaki M, Choudry A, Sheehan Aet 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, Publisher: CELL PRESS, Pages: 37A-37A, ISSN: 0006-3495

CONFERENCE PAPER

Marston SSB, Choudry A, Kren V, Papadaki M, Zamora J, Gould I, Messer AEet al., 2017, The molecular defect in hypertrophic cardiomyopathy and drugs that correct the defect, EUROPEAN JOURNAL OF HEART FAILURE, Vol: 19, Pages: 252-252, ISSN: 1388-9842

JOURNAL ARTICLE

Yuan Q, Gould I, Kidley N, 2017, Density functional theory study on triplet intermolecular hydrogen transfer between cycloxydim and chlorothalonil, 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Khanna T, Barter L, Gould I, 2017, Development and application of the AMBER molecular mechanics force field to investigate herbicide interaction in plants, 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Zamora JE, Hoben G, Sheehan A, Messer A, Chaudhry A, Biedermann D, Kren V, Marston S, Gould Iet al., 2017, EGCG and Sylibins as treatment for inherited cardiomyopathies: Binding simulations to cardiac troponin, 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Barlow NE, Smpokou E, Friddin MS, Macey R, Gould IR, Turnbull C, Flemming AJ, Brooks NJ, Ces O, Barter LMCet al., 2017, Engineering plant membranes using droplet interface bilayers, BIOMICROFLUIDICS, Vol: 11, ISSN: 1932-1058

JOURNAL ARTICLE

Walker R, Madej B, Lin C, Dickson C, Skjevik A, Yang L, Gould Iet al., 2016, Adventures in the world of lipids: Towards the routine simulation of complex membranes and membrane bound proteins, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Zamora JE, Papadaki M, Messer AE, Marston SB, Gould IRet al., 2016, Troponin structure: its modulation by Ca2+ and phosphorylation studied by molecular dynamics simulations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 18, Pages: 20691-20707, ISSN: 1463-9076

JOURNAL ARTICLE

Sheehan A, Zamora JE, Papadaki M, Messer A, Marston S, Gould Iet al., 2016, Structural investigation of the cardiac troponin complex by molecular dynamics, CARDIOVASCULAR RESEARCH, Vol: 111, Pages: S32-S32, ISSN: 0008-6363

JOURNAL ARTICLE

Aronica PGA, Verma C, Popovic B, Leatherbarrow RJ, Gould IRet al., 2016, The Parasol Protocol for computational mutagenesis, PROTEIN ENGINEERING DESIGN & SELECTION, Vol: 29, Pages: 253-261, ISSN: 1741-0126

JOURNAL ARTICLE

Skjevik AA, Madej BD, Dickson CJ, Lin C, Teigen K, Walker RC, Gould IRet al., 2016, Simulation of lipid bilayer self-assembly using all-atom lipid force fields, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 18, Pages: 10573-10584, ISSN: 1463-9076

JOURNAL ARTICLE

Gould I, 2016, Molecular dynamics studies targeting the DNA-binding process of ERG focusing on autoinhibition and sequence recognition, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Yang L, Madej B, Skjevik A, Dickson C, Wang H, Gould I, Walker Ret al., 2016, Extension of the Amber Lipid14 force field to glycolipids: Parameterization and validation, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Walker R, Madej B, Lin C, Dickson C, Skjevik A, Teigen K, Yang L, Gould Iet al., 2016, Adventures in the world of lipids: Towards the routine simulation of membranes, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Gould I, 2016, Mapping charge transfer pathways in wild-type and mutant photosystem II using time dependent density functional theory, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Madej B, Dickson C, Skjevik A, Yang L, Gould I, Walker Ret al., 2016, Expansion of the Amber Lipid14 force field: Enabling complex membrane molecular dynamics, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Zamora JE, Sheehan A, Papadaki M, Messer AE, Marston SB, Gould IRet al., 2016, Troponin Structure and Effects of Phosphorylation and Mutations Studied by Molecular Dynamics Simulations, 60th Annual Meeting of the Biophysical-Society, Publisher: CELL PRESS, Pages: 208A-208A, ISSN: 0006-3495

CONFERENCE PAPER

Beuerle MG, Dufton NP, Randi AM, Gould IRet al., 2016, Molecular dynamics studies on the DNA-binding process of ERG, MOLECULAR BIOSYSTEMS, Vol: 12, Pages: 3600-3610, ISSN: 1742-206X

JOURNAL ARTICLE

Dent MR, Lopez-Duarte I, Dickson CJ, Chairatana P, Anderson HL, Gould IR, Wylie D, Vysniauskas A, Brooks NJ, Kuimova MKet al., 2016, Imaging plasma membrane phase behaviour in live cells using a thiophene-based molecular rotor, CHEMICAL COMMUNICATIONS, Vol: 52, Pages: 13269-13272, ISSN: 1359-7345

JOURNAL ARTICLE

Buyandelger B, Mansfield C, Kostin S, Choi O, Roberts AM, Ware JS, Mazzarotto F, Pesce F, Buchan R, Isaacson RL, Vouffo J, Gunkel S, Knoll G, McSweeney SJ, Wei H, Perrot A, Pfeiffer C, Toliat MR, Ilieva K, Krysztofinska E, Lopez-Olaneta MM, Gomez-Salinero JM, Schmidt A, Ng K-E, Teucher N, Chen J, Teichmann M, Eilers M, Haverkamp W, Regitz-Zagrosek V, Hasenfuss G, Braun T, Pennell DJ, Gould I, Barton PJR, Lara-Pezzi E, Schaefer S, Huebner N, Felkin LE, O'Regan DP, Brand T, Milting H, Nuernberg P, Schneider MD, Prasad S, Petretto E, Knoll Ret al., 2015, ZBTB17 (MIZ1) Is Important for the Cardiac Stress Response and a Novel Candidate Gene for Cardiomyopathy and Heart Failure, CIRCULATION-CARDIOVASCULAR GENETICS, Vol: 8, Pages: 643-652, ISSN: 1942-325X

JOURNAL ARTICLE

Madej BD, Gould IR, Walker RC, 2015, A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 119, Pages: 12424-12435, ISSN: 1520-6106

JOURNAL ARTICLE

Messer AE, Papadaki M, Marston SB, Gould IRet al., 2015, Molecular Dynamics Studies on Phosphorylated and Unphosphorylated Cardiac Troponin, 59th Annual Meeting of the Biophysical-Society, Publisher: CELL PRESS, Pages: 447A-447A, ISSN: 0006-3495

CONFERENCE PAPER

Dent MR, Lopez-Duarte I, Dickson CJ, Geoghegan ND, Cooper JM, Gould IR, Krams R, Bull JA, Brooks NJ, Kuimova MKet al., 2015, Imaging phase separation in model lipid membranes through the use of BODIPY based molecular rotors, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 17, Pages: 18393-18402, ISSN: 1463-9076

JOURNAL ARTICLE

Skjevik AA, Madej BD, Dickson CJ, Teigen K, Walker RC, Gould IRet al., 2015, All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields, CHEMICAL COMMUNICATIONS, Vol: 51, Pages: 4402-4405, ISSN: 1359-7345

JOURNAL ARTICLE

Gould IR, 2014, Time dependent DFT calculations of the reaction center of photosystem II, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Aronica PGA, Gould IR, Leatherbarrow RJ, 2014, Development of a new protocol for computational site-directed mutagenesis, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Gould IR, 2014, Structure of the interaction between troponin I N-terminal peptide and the N-terminal lobe of troponin C studied by molecular dynamics, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

Walker RC, Dickson CJ, Madej BD, Skjevik AA, Betz RM, Teigen K, Gould IRet al., 2014, Amber lipid force field: Lipid14 and beyond, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

CONFERENCE PAPER

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