Search Results - "Cole, Daniel J."

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

“…Density functional theory (DFT) has become a routine tool for the computation of electronic structure in the physics, materials and chemistry fields. Yet the…”
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Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning by Cole, Daniel J, Vilseck, Jonah Z, Tirado-Rives, Julian, Payne, Mike C, Jorgensen, William L

“…Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using…”
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Ion Adsorption at the Graphene/Electrolyte Interface by Cole, Daniel J, Ang, Priscilla K, Loh, Kian Ping

“…The segregation of ions (Na+, OH–, H3O+, and Cl–) at the graphene/water interface, as well as at the graphene oxide/water interface, is investigated by…”
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Reduced adaptation of glutamatergic stress response is associated with pessimistic expectations in depression by 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.

“…Stress is a significant risk factor for the development of major depressive disorder (MDD), yet the underlying mechanisms remain unclear. Preclinically,…”
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Renormalization of myoglobin–ligand binding energetics by quantum many-body effects by Weber, Cédric, Cole, Daniel J., O'Regan, David D., Payne, Mike C.

“…We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic…”
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Large-Scale Density Functional Theory Transition State Searching in Enzymes by Lever, Greg, Cole, Daniel J, Lonsdale, Richard, Ranaghan, Kara E, Wales, David J, Mulholland, Adrian J, Skylaris, Chris-Kriton, Payne, Mike C

“…Linear-scaling quantum mechanical density functional theory calculations have been applied to study the rearrangement of chorismate to prephenate in…”
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Cognitive Decline Associated With Anesthesia and Surgery in Older Patients by Vacas, Susana, Cole, Daniel J, Cannesson, Maxime

“…This JAMA Insights article reviews how changes in the brain related to aging may contribute to decreased cognitive reserve, susceptibility to the stresses of…”
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Distance dependent photoacoustics revealed through DNA nanostructures by Joseph, James, Baumann, Kevin N, Koehler, Philipp, Zuehlsdorff, Tim J, Cole, Daniel J, Weber, Judith, Bohndiek, Sarah E, Hernández-Ainsa, Silvia

“…Molecular rulers that rely on the Förster resonance energy transfer (FRET) mechanism are widely used to investigate dynamic molecular processes that occur on…”
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Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces by Cole, Daniel J, Payne, Mike C, Ciacchi, Lucio Colombi

“…The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom…”
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An open-source molecular builder and free energy preparation workflow by Bieniek, Mateusz K., Cree, Ben, Pirie, Rachael, Horton, Joshua T., Tatum, Natalie J., Cole, Daniel J.

“…Automated free energy calculations for the prediction of binding free energies of congeneric series of ligands to a protein target are growing in popularity,…”
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The Evolution, Current Value, and Future of the American Society of Anesthesiologists Physical Status Classification System by Horvath, Balazs, Kloesel, Benjamin, Todd, Michael M., Cole, Daniel J., Prielipp, Richard C.

“…The American Society of Anesthesiologists (ASA) Physical Status classification system celebrates its 80th anniversary in 2021. Its simplicity represents its…”
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Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity by Cole, Daniel J, Rajendra, Eeson, Roberts-Thomson, Meredith, Hardwick, Bryn, McKenzie, Grahame J, Payne, Mike C, Venkitaraman, Ashok R, Skylaris, Chris-Kriton

“…The breast cancer suppressor BRCA2 controls the recombinase RAD51 in the reactions that mediate homologous DNA recombination, an essential cellular process…”
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Development and Validation of the Quantum Mechanical Bespoke Protein Force Field by Allen, Alice E. A, Robertson, Michael J, Payne, Michael C, Cole, Daniel J

“…Molecular mechanics force field parameters for macromolecules, such as proteins, are traditionally fit to reproduce experimental properties of small molecules,…”
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Ventricular Assist Devices Today and Tomorrow by Thunberg, Christopher A., MD, Gaitan, Brantley Dollar, MD, Arabia, Francisco A., MD, Cole, Daniel J., MD, Grigore, Alina M., MD, MHS, FASE

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Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding by Cole, Daniel J, Payne, Mike C, Csányi, Gábor, Spearing, S Mark, Colombi Ciacchi, Lucio

“…We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water…”
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Anesthetic Considerations for Awake Craniotomy for Epilepsy and Functional Neurosurgery by Erickson, Kirstin M., MD, Cole, Daniel J., MD

“…The two most common neurosurgical procedures that call for an awake patient include epilepsy surgery and functional neurosurgery. Monitoring patients in the…”
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Perioperative Brain Health in the Older Adult: A Patient Safety Imperative by Vacas, Susana, Canales, Cecilia, Deiner, Stacie G., Cole, Daniel J.

“…While people 65 years of age and older represent 16% of the population in the United States, they account for >40% of surgical procedures performed each year…”
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Baby boom or bust … is 64 the new 57? by Turner, Judi A, Cole, Daniel J

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

“…This Viewpoint describes US health system performance during the COVID-19 pandemic using the National Academy of Medicine's 2001 Quality Chasm framework,…”
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Association of Cognitive Decline With Anesthesia and Surgery in Older Patients—Reply by Vacas, Susana, Cole, Daniel J, Cannesson, Maxime

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