Characterization and engineering of a plastic-degrading aromatic polyesterase
Austin, Harry P., Allen, Mark D., Donohoe, Bryon S., Rorrer, Nicholas A., Kearns, Fiona L., Silveira, Rodrigo L., Pollard, Benjamin C., Dominick, Graham, Duman, Ramona, Omari, Kamel El, Mykhaylyk, Vitaliy, Wagner, Armin, Michener, William E., Amore, Antonella, Skaf, Munir S., Crowley, Michael F., Thorne, Alan W., Johnson, Christopher W., Woodcock, H. Lee, McGeehan, John E., Beckham, Gregg T.
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2018)
Published in Proceedings of the National Academy of Sciences - PNAS (08.05.2018)
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Journal Article
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes
Schöller, Andreas, Woodcock, H Lee, Boresch, Stefan
Published in Molecules (Basel, Switzerland) (10.05.2023)
Published in Molecules (Basel, Switzerland) (10.05.2023)
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Journal Article
Characterization and engineering of a two-enzyme system for plastics depolymerization
Knott, Brandon C., Erickson, Erika, Allen, Mark D., Gado, Japheth E., Graham, Rosie, Kearns, Fiona L., Pardo, Isabel, Topuzlu, Ece, Anderson, Jared J., Austin, Harry P., Dominick, Graham, Johnson, Christopher W., Rorrer, Nicholas A., Szostkiewicz, Caralyn J., Copié, Valérie, Payne, Christina M., Woodcock, H. Lee, Donohoe, Bryon S., Beckham, Gregg T., McGeehan, John E.
Published in Proceedings of the National Academy of Sciences - PNAS (13.10.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (13.10.2020)
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Journal Article
Use of Interaction Energies in QM/MM Free Energy Simulations
Hudson, Phillip S, Woodcock, H. Lee, Boresch, Stefan
Published in Journal of chemical theory and computation (13.08.2019)
Published in Journal of chemical theory and computation (13.08.2019)
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Journal Article
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
König, Gerhard, Hudson, Phillip S, Boresch, Stefan, Woodcock, H. Lee
Published in Journal of chemical theory and computation (08.04.2014)
Published in Journal of chemical theory and computation (08.04.2014)
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Journal Article
Not Drug-like, but Like Drugs: Cnidaria Natural Products
Laguionie-Marchais, Claire, Allcock, A Louise, Baker, Bill J, Conneely, Ellie-Ann, Dietrick, Sarah G, Kearns, Fiona, McKeever, Kate, Young, Ryan M, Sierra, Connor A, Soldatou, Sylvia, Woodcock, H Lee, Johnson, Mark P
Published in Marine drugs (30.12.2021)
Published in Marine drugs (30.12.2021)
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Journal Article
Mechanism of proton transfer in class A β-lactamase catalysis and inhibition by avibactam
Pemberton, Orville A., Noor, Radwan E., M.V., Vasantha Kumar, Sanishvili, Ruslan, Kemp, M. Trent, Kearns, Fiona L., Woodcock, H. Lee, Gelis, Ioannis, Chen, Yu
Published in Proceedings of the National Academy of Sciences - PNAS (17.03.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (17.03.2020)
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Journal Article
Disaggregation is a Mechanism for Emission Turn-On of ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors
Chapin, Brette M, Metola, Pedro, Vankayala, Sai Lakshmana, Woodcock, H. Lee, Mooibroek, Tiddo J, Lynch, Vincent M, Larkin, Joseph D, Anslyn, Eric V
Published in Journal of the American Chemical Society (19.04.2017)
Published in Journal of the American Chemical Society (19.04.2017)
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Journal Article
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol
Vankayala, Sai L., Warrensford, Luke C., Pittman, Amanda R., Pollard, Benjamin C., Kearns, Fiona L., Larkin, Joseph D., Woodcock, H. Lee
Published in Journal of computational chemistry (15.01.2022)
Published in Journal of computational chemistry (15.01.2022)
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Journal Article
Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X‑ray Crystallography
Nichols, Derek A, Hargis, Jacqueline C, Sanishvili, Ruslan, Jaishankar, Priyadarshini, Defrees, Kyle, Smith, Emmanuel W, Wang, Kenneth K, Prati, Fabio, Renslo, Adam R, Woodcock, H. Lee, Chen, Yu
Published in Journal of the American Chemical Society (01.07.2015)
Published in Journal of the American Chemical Society (01.07.2015)
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Journal Article
Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether
Zeindlhofer, Veronika, Hudson, Phillip, Pálvölgyi, Ádám Márk, Welsch, Matthias, Almarashi, Mazin, Woodcock, H Lee, Brooks, Bernard, Bica-Schröder, Katharina, Schröder, Christian
Published in International journal of molecular sciences (28.08.2020)
Published in International journal of molecular sciences (28.08.2020)
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Journal Article
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
Hudson, Phillip S., White, Justin K., Kearns, Fiona L., Hodoscek, Milan, Boresch, Stefan, Lee Woodcock, H.
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Journal Article
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
König, Gerhard, Mei, Ye, Pickard, Frank C, Simmonett, Andrew C, Miller, Benjamin T, Herbert, John M, Woodcock, H. Lee, Brooks, Bernard R, Shao, Yihan
Published in Journal of chemical theory and computation (12.01.2016)
Published in Journal of chemical theory and computation (12.01.2016)
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Journal Article
CHARMMing: A New, Flexible Web Portal for CHARMM
Miller, Benjamin T, Singh, Rishi P, Klauda, Jeffery B, Hodošček, Milan, Brooks, Bernard R, Woodcock, H. Lee
Published in Journal of Chemical Information and Modeling (01.09.2008)
Published in Journal of Chemical Information and Modeling (01.09.2008)
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Journal Article
Identification of Ecdysone Hormone Receptor Agonists as a Therapeutic Approach for Treating Filarial Infections
Mhashilkar, Amruta S, Vankayala, Sai L, Liu, Canhui, Kearns, Fiona, Mehrotra, Priyanka, Tzertzinis, George, Palli, Subba R, Woodcock, H Lee, Unnasch, Thomas R
Published in PLoS neglected tropical diseases (14.06.2016)
Published in PLoS neglected tropical diseases (14.06.2016)
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