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All papers authored by Steven Spronk

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2023 Steven A. Spronk

ORCID

, Zachary L. Glick, Derek P. Metcalf, C. David Sherrill

ORCID

, Daniel L. Cheney

A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions

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Steven Spronk

ORCID

, Zachary Glick, Derek Metcalf, C. David Sherrill, Daniel Cheney

Splinter [zeroth-order symmetry-adapted perturbation theory (SAPT0) protein-ligand interaction] dataset

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2022 Yan Shi

ORCID

, Ying Wang, Wei Meng

ORCID

, Robert P. Brigance, Denis E. Ryono, Scott Bolton, Hao Zhang, Sean Chen, Rebecca Smirk, Shiwei Tao, Joseph A. Tino, Kristin N. Williams, Richard Sulsky, Laura Nielsen, Bruce Ellsworth

ORCID

and 48 other authors

Discovery of a Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-carbonyl)pyrazin-2-yl)oxy)-5-isopropoxybenzamido)-1H-pyrazol-1-yl)methyl)phosphonate (BMS-820132)

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2021 Jeffrey B. Schriber

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, Daniel R. Nascimento, Alexios Koutsoukas, Steven A. Spronk

ORCID

, Daniel L. Cheney, C. David Sherrill

ORCID

CLIFF: A component-based, machine-learned, intermolecular force field

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2020 Derek P. Metcalf

ORCID

ORCID

, Steven A. Spronk

ORCID

, Daniel L. Cheney, C. David Sherrill, C. David Sherrill

ORCID

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

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Scott A. Shaw, Benjamin P. Vokits, Andrew K. Dilger, Andrew Viet, Charles G. Clark, Lynn M. Abell, Gregory A. Locke, Gerald Duke, Lisa M. Kopcho, Ashok Dongre, Ji Gao, Arathi Krishnakumar, Sutjano Jusuf, Javed Khan, Steven A. Spronk

ORCID

and 7 other authors

Discovery and Structure Activity Relationships of 7-Benzyl Triazolopyridines as Stable, Selective, and Reversible Inhibitors of Myeloperoxidase

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Zachary L. Glick

ORCID

, Derek P. Metcalf

ORCID

, Alexios Koutsoukas, Steven A. Spronk

ORCID

, Daniel L. Cheney, C. David Sherrill

ORCID

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

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Derek P. Metcalf

ORCID

, Alexios Koutsoukas, Steven A. Spronk

ORCID

, Brian L. Claus, Deborah A. Loughney, Stephen R. Johnson, Daniel L. Cheney, C. David Sherrill

ORCID

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

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2017 Dan Sindhikara

ORCID

, Steven A. Spronk

ORCID

, Tyler Day, Ken Borrelli, Daniel L. Cheney, Shana L. Posy

ORCID

Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling

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2014 Jennifer X. Qiao, Tammy C. Wang, Sheldon Hiebert, Carol H. Hu, William A. Schumacher, Steven A. Spronk

ORCID

, Charles G. Clark, Ying Han, Ji Hua, Laura A. Price, Hong Shen, Silvi A. Chacko, Gerry Everlof, Jeffrey S. Bostwick, Thomas E. Steinbacher and 6 other authors

4‐Benzothiazole‐7‐hydroxyindolinyl Diaryl Ureas Are Potent P2Y₁ Antagonists with Favorable Pharmacokinetics: Low Clearance and Small Volume of Distribution

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2013 Jennifer X. Qiao, Tammy C. Wang, Réjean Ruel, Carl Thibeault, Alexandre L'heureux, Alexandre L’Heureux, William A. Schumacher, Steven A. Spronk

ORCID

, Sheldon Hiebert, Gilles Bouthillier, John Lloyd, Zulan Pi, Dora M. Schnur, Lynn M. Abell, Ji Hua and 15 other authors

Conformationally Constrained ortho-Anilino Diaryl Ureas: Discovery of 1-(2-(1 '-Neopentylspiro[indoline-3,4 '-piperidine]-1-yl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea, a Potent, Selective, and Bioavailable P2Y(1) Antagonist

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2011 Steven A. Spronk

ORCID

, Heather A. Carlson

The Role of Tyrosine 71 in Modulating the Flap Conformations of BACE1

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2006 Steven A. Spronk

ORCID

, Donald E. Elmore, Dennis A. Dougherty

Voltage-Dependent Hydration and Conduction Properties of the Hydrophobic Pore of the Mechanosensitive Channel of Small Conductance

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2004 Roger L. DeKock, Michael J. McGuire, Piotr Piecuch, Wesley D. Allen, Henry F. Schaefer, Karol Kowalski, Stanisław A. Kucharski, Monika Musiał, Adam R. Bonner, Steven A. Spronk

ORCID

, Daniel B. Lawson, Sandra L. Laursen

The Electronic Structure and Vibrational Spectrum of trans-HNOO

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1998 Sandra L. Laursen

ORCID

, James E. Grace, Roger L. DeKock, Steven A. Spronk

ORCID

Reaction of NH (X) with Oxygen in a Solid Xenon Matrix: Formation and Infrared Spectrum of Imine Peroxide, HNOO

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