Applications of large-scale density functional theory in biology von Cole, Daniel J, Hine, Nicholas D M

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Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning von Cole, Daniel J, Vilseck, Jonah Z, Tirado-Rives, Julian, Payne, Mike C, Jorgensen, William L

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Cognitive Decline Associated With Anesthesia and Surgery in Older Patients von Vacas, Susana, Cole, Daniel J, Cannesson, Maxime

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Ion Adsorption at the Graphene/Electrolyte Interface von Cole, Daniel J, Ang, Priscilla K, Loh, Kian Ping

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Reduced adaptation of glutamatergic stress response is associated with pessimistic expectations in depression von Cooper, Jessica A., Nuutinen, Makiah R., Lawlor, Victoria M., DeVries, Brittany A. M., Barrick, Elyssa M., Hossein, Shabnam, Cole, Daniel J., Leonard, Chelsea V., Hahn, Evan C., Teer, Andrew P., Shields, Grant S., Slavich, George M., Ongur, Dost, Jensen, J. Eric, Du, Fei, Pizzagalli, Diego A., Treadway, Michael T.

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Renormalization of myoglobin–ligand binding energetics by quantum many-body effects von Weber, Cédric, Cole, Daniel J., O'Regan, David D., Payne, Mike C.

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Large-Scale Density Functional Theory Transition State Searching in Enzymes von Lever, Greg, Cole, Daniel J, Lonsdale, Richard, Ranaghan, Kara E, Wales, David J, Mulholland, Adrian J, Skylaris, Chris-Kriton, Payne, Mike C

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The Evolution, Current Value, and Future of the American Society of Anesthesiologists Physical Status Classification System von Horvath, Balazs, Kloesel, Benjamin, Todd, Michael M., Cole, Daniel J., Prielipp, Richard C.

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Robust Automated Truncation Point Selection for Molecular Simulations von Clark, Finlay, Cole, Daniel J., Michel, Julien

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Distance dependent photoacoustics revealed through DNA nanostructures von Joseph, James, Baumann, Kevin N, Koehler, Philipp, Zuehlsdorff, Tim J, Cole, Daniel J, Weber, Judith, Bohndiek, Sarah E, Hernández-Ainsa, Silvia

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Perioperative Brain Health in the Older Adult: A Patient Safety Imperative von Vacas, Susana, Canales, Cecilia, Deiner, Stacie G., Cole, Daniel J.

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Comparison of Receptor–Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations von Clark, Finlay, Robb, Graeme, Cole, Daniel J., Michel, Julien

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Progress in Patient Safety in Anesthesia von Methangkool, Emily, Cole, Daniel J, Cannesson, Maxime

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Association of Cognitive Decline With Anesthesia and Surgery in Older Patients—Reply von Vacas, Susana, Cole, Daniel J, Cannesson, Maxime

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An open-source molecular builder and free energy preparation workflow von Bieniek, Mateusz K., Cree, Ben, Pirie, Rachael, Horton, Joshua T., Tatum, Natalie J., Cole, Daniel J.

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Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity von Cole, Daniel J, Rajendra, Eeson, Roberts-Thomson, Meredith, Hardwick, Bryn, McKenzie, Grahame J, Payne, Mike C, Venkitaraman, Ashok R, Skylaris, Chris-Kriton

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Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE von Kovács, Dávid Péter, Oord, Cas van der, Kucera, Jiri, Allen, Alice E. A, Cole, Daniel J, Ortner, Christoph, Csányi, Gábor

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Automated Adaptive Absolute Binding Free Energy Calculations von Clark, Finlay, Robb, Graeme R., Cole, Daniel J., Michel, Julien

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Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces von COLE, Daniel J, PAYNE, Mike C, COLOMBI CIACCHI, Lucio

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A machine learning based intramolecular potential for a flexible organic molecule von Cole, Daniel J, Mones, Letif, Csányi, Gábor

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