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 Le... by Andreas Schöller, H. Lee Woodcock, Stefan Boresch

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The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations by Fiona L. Kearns, Luke Warrensford, Stefan Boresch, H. Lee Woodcock

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Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins. by B Scott Perrin, Benjamin T Miller, Vinushka Schalk, H Lee Woodcock, Bernard R Brooks, Toshiko Ichiye

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Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding. by Frank C Pickard, Benjamin T Miller, Vinushka Schalk, Michael G Lerner, H Lee Woodcock, Bernard R Brooks

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Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether by Veronika Zeindlhofer, Phillip Hudson, Ádám Márk Pálvölgyi, Matthias Welsch, Mazin Almarashi, H. Lee Woodcock, Bernard Brooks, Katharina Bica-Schröder, Christian Schröder

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Identification of Ecdysone Hormone Receptor Agonists as a Therapeutic Approach for Treating Filarial Infections. by Amruta S Mhashilkar, Sai L Vankayala, Canhui Liu, Fiona Kearns, Priyanka Mehrotra, George Tzertzinis, Subba R Palli, H Lee Woodcock, Thomas R Unnasch

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The reaction mechanism of the Ideonella sakaiensis PETase enzyme by Tucker Burgin, Benjamin C. Pollard, Brandon C. Knott, Heather B. Mayes, Michael F. Crowley, John E. McGeehan, Gregg T. Beckham, H. Lee Woodcock

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Web-based computational chemistry education with CHARMMing I: Lessons and tutorial. by Benjamin T Miller, Rishi P Singh, Vinushka Schalk, Yuri Pevzner, Jingjun Sun, Carrie S Miller, Stefan Boresch, Toshiko Ichiye, Bernard R Brooks, H Lee Woodcock

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Virtual target screening to rapidly identify potential protein targets of natural products in drug discovery by Yuri Pevzner, Daniel N. Santiago, Jacqueline L. von Salm, Rainer S. Metcalf, Kenyon G. Daniel, Laurent Calcul, H. Lee Woodcock, Bill J. Baker, Wayne C. Guida, Wesley H. Brooks

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Not Drug-like, but Like Drugs: Cnidaria Natural Products by Claire Laguionie-Marchais, A. Louise Allcock, Bill J. Baker, Ellie-Ann Conneely, Sarah G. Dietrick, Fiona Kearns, Kate McKeever, Ryan M. Young, Connor A. Sierra, Sylvia Soldatou, H. Lee Woodcock, Mark P. Johnson

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