The Dangers of Artificial Pneumothorax

por Woodcock, H. De Carle
Publicado 1915

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...

por Schöller, Andreas, Woodcock, H. Lee, Boresch, Stefan
Publicado 2023

Pacemaker endocarditis due to Haemophilus parainfluenza: case report and literature review

por Sammut, P, Woodcock, H, Oswal, N, Kadalraja, R
Publicado 2007

The Artificial Pneumothorax Operation

por de Carle Woodcock, H., Clark, J. A. M.
Publicado 1914

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

por König, Gerhard, Hudson, Phillip S., Boresch, Stefan, Woodcock, H. Lee
Publicado 2014

Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations

por Schöller, Andreas, Kearns, Fiona, Woodcock, H. Lee, Boresch, Stefan
Publicado 2022

The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations

por Kearns, Fiona L., Warrensford, Luke, Boresch, Stefan, Woodcock, H. Lee
Publicado 2019

Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?

por Hargis, Jacqueline C., White, Justin K., Chen, Yu, Woodcock, H. Lee
Publicado 2014

Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug Design

por Pevzner, Yuri, Frugier, Emilie, Schalk, Vinushka, Caflisch, Amedeo, Woodcock, H. Lee
Publicado 2014

Identification and Characterization of Noncovalent Interactions That Drive Binding and Specificity in DD-Peptidases and β-Lactamases

por Hargis, Jacqueline C., Vankayala, Sai Lakshmana, White, Justin K., Woodcock, H. Lee
Publicado 2014

Web-Based Computational Chemistry Education with CHARMMing III: Reduction Potentials of Electron Transfer Proteins

por Perrin, B. Scott, Miller, Benjamin T., Schalk, Vinushka, Woodcock, H. Lee, Brooks, Bernard R., Ichiye, Toshiko
Publicado 2014

Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding

por Pickard, Frank C., Miller, Benjamin T., Schalk, Vinushka, Lerner, Michael G., Woodcock, H. Lee, Brooks, Bernard R.
Publicado 2014

Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether

por Zeindlhofer, Veronika, Hudson, Phillip, Pálvölgyi, Ádám Márk, Welsch, Matthias, Almarashi, Mazin, Woodcock, H. Lee, Brooks, Bernard, Bica-Schröder, Katharina, Schröder, Christian
Publicado 2020

Identification of Ecdysone Hormone Receptor Agonists as a Therapeutic Approach for Treating Filarial Infections

por Mhashilkar, Amruta S., Vankayala, Sai L., Liu, Canhui, Kearns, Fiona, Mehrotra, Priyanka, Tzertzinis, George, Palli, Subba R., Woodcock, H. Lee, Unnasch, Thomas R.
Publicado 2016

Web-Based Computational Chemistry Education with CHARMMing I: Lessons and Tutorial

por Miller, Benjamin T., Singh, Rishi P., Schalk, Vinushka, Pevzner, Yuri, Sun, Jingjun, Miller, Carrie S., Boresch, Stefan, Ichiye, Toshiko, Brooks, Bernard R., Woodcock, H. Lee
Publicado 2014

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches

por Hudson, Phillip S., Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.
Publicado 2022

Mechanistic Studies of 1-Deoxy-D-Xylulose-5-Phosphate Synthase from Deinococcus radiodurans

por Handa, Sumit, Dempsey, Daniel R, Ramamoorthy, Divya, Cook, Nanci, Guida, Wayne C, Spradling, Tyler J, White, Justin K, Woodcock, H Lee, Merkler, David J
Publicado 2018

Not Drug-like, but Like Drugs: Cnidaria Natural Products

por 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.
Publicado 2021

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme

por Avalon, Nicole E., Nafie, Jordan, De Marco Verissimo, Carolina, Warrensford, Luke C., Dietrick, Sarah G., Pittman, Amanda R., Young, Ryan M., Kearns, Fiona L., Smalley, Tracess, Binning, Jennifer M., Dalton, John P., Johnson, Mark P., Woodcock, H. Lee, Allcock, A. Louise, Baker, Bill J.
Publicado 2022

Characterization and engineering of a two-enzyme system for plastics depolymerization

por 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.
Publicado 2020