GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid
Dickson, Callum J., Rosso, Lula, Betz, Robin M., Walker, Ross C., Gould, Ian R.
Published in Soft matter (01.01.2012)
Published in Soft matter (01.01.2012)
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Journal Article
Organic functional group transformations in water at elevated temperature and pressure: Reversibility, reactivity, and mechanisms
Shipp, Jessie, Gould, Ian R., Herckes, Pierre, Shock, Everett L., Williams, Lynda B., Hartnett, Hilairy E.
Published in Geochimica et cosmochimica acta (01.03.2013)
Published in Geochimica et cosmochimica acta (01.03.2013)
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Journal Article
Lipid21: Complex Lipid Membrane Simulations with AMBER
Dickson, Callum J, Walker, Ross C, Gould, Ian R
Published in Journal of chemical theory and computation (08.03.2022)
Published in Journal of chemical theory and computation (08.03.2022)
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Journal Article
Comparing experimental and computational alanine scanning techniques for probing a prototypical protein–protein interaction
Bradshaw, Richard T., Patel, Bhavesh H., Tate, Edward W., Leatherbarrow, Robin J., Gould, Ian R.
Published in Protein engineering, design and selection (01.01.2011)
Published in Protein engineering, design and selection (01.01.2011)
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Journal Article
Large-Scale Distributed Training of Transformers for Chemical Fingerprinting
Abdel-Aty, Hisham, Gould, Ian R.
Published in Journal of chemical information and modeling (24.10.2022)
Published in Journal of chemical information and modeling (24.10.2022)
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Journal Article
Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis
Fournier, Frederic, Guo, Rui, Gardner, Elizabeth M, Donaldson, Paul M, Loeffeld, Christian, Gould, Ian R, Willison, Keith R, Klug, David R
Published in Accounts of chemical research (15.09.2009)
Published in Accounts of chemical research (15.09.2009)
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Journal Article
Lipid14: The Amber Lipid Force Field
Dickson, Callum J, Madej, Benjamin D, Skjevik, Åge A, Betz, Robin M, Teigen, Knut, Gould, Ian R, Walker, Ross C
Published in Journal of chemical theory and computation (11.02.2014)
Published in Journal of chemical theory and computation (11.02.2014)
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Journal Article
Protein identification and quantification by two-dimensional infrared spectroscopy: Implications for an all-optical proteomic platform
Fournier, Frédéric, Gardner, Elizabeth M, Kedra, Darek A, Donaldson, Paul M, Guo, Rui, Butcher, Sarah A, Gould, Ian R, Willison, Keith R, Klug, David R
Published in Proceedings of the National Academy of Sciences - PNAS (07.10.2008)
Published in Proceedings of the National Academy of Sciences - PNAS (07.10.2008)
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Journal Article
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Cornell, Wendy D, Cieplak, Piotr, Bayly, Christopher I, Gould, Ian R, Merz, Kenneth M, Ferguson, David M, Spellmeyer, David C, Fox, Thomas, Caldwell, James W, Kollman, Peter A
Published in Journal of the American Chemical Society (01.05.1995)
Published in Journal of the American Chemical Society (01.05.1995)
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Journal Article
Modulation of cardiac thin filament structure by phosphorylated troponin-I analyzed by protein-protein docking and molecular dynamics simulation
Pavadai, Elumalai, Rynkiewicz, Michael J., Yang, Zeyu, Gould, Ian R., Marston, Steven B., Lehman, William
Published in Archives of biochemistry and biophysics (15.08.2022)
Published in Archives of biochemistry and biophysics (15.08.2022)
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Journal Article
Kinetics of Reductive N−O Bond Fragmentation: The Role of a Conical Intersection
Lorance, Edward D, Kramer, Wolfgang H, Gould, Ian R
Published in Journal of the American Chemical Society (25.12.2002)
Published in Journal of the American Chemical Society (25.12.2002)
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Journal Article
Two-Electron Sensitization: A New Concept for Silver Halide Photography
Gould, Ian R, Lenhard, Jerome R, Muenter, Annabel A, Godleski, Stephen A, Farid, Samir
Published in Journal of the American Chemical Society (06.12.2000)
Published in Journal of the American Chemical Society (06.12.2000)
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Journal Article