Publications by authors named "Daniel L Cheney"

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Levels of symmetry-adapted perturbation theory (SAPT). II. Convergence of interaction energy components.
Jeffrey B Schriber, Austin M Wallace, Daniel L Cheney, C David Sherrill

J Chem Phys· August 2025

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Electrostatically embedded symmetry-adapted perturbation theory.
Caroline S Glick, Asem Alenaizan, Daniel L Cheney, Chapin E Cavender, C David Sherrill

J Chem Phys· October 2024

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Discovery and Optimization of Aryl Piperidinone Ureas as Selective Formyl Peptide Receptor 2 Agonists.
Nicholas R Wurtz, Pravin S Shirude, Daniel L Cheney, John A Lupisella, Amit Kumar Chattopadhyay

ACS Med Chem Lett· September 2024

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A physics-aware neural network for protein-ligand interactions with quantum chemical accuracy.
Zachary L Glick, Derek P Metcalf, Caroline S Glick, Steven A Spronk, Alexios Koutsoukas, Daniel L Cheney

Chem Sci· August 2024

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Directional Δ Neural Network (DrΔ-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.
Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney

J Chem Inf Model· March 2024

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A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.
Steven A Spronk, Zachary L Glick, Derek P Metcalf, C David Sherrill, Daniel L Cheney

Sci Data· September 2023

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A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
Caroline T Sargent, Raina Kasera, Zachary L Glick, C David Sherrill, Daniel L Cheney

J Chem Phys· June 2023

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Discovery of Heteroaryl Urea Isosteres for Formyl Peptide Receptor 2 Agonists.
Nicholas R Wurtz, James A Johnson, Andrew Viet, Pravin S Shirude, Vishweshwaraiah Baligar, Daniel L Cheney

ACS Med Chem Lett· June 2022

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The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.
Dominic A Sirianni, Xiao Zhu, Doree F Sitkoff, Daniel L Cheney, C David Sherrill

J Chem Phys· May 2022

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Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles.
Zachary L Glick, Alexios Koutsoukas, Daniel L Cheney, C David Sherrill

J Chem Phys· June 2021

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Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.
Jeffrey B Schriber, Dominic A Sirianni, Daniel G A Smith, Lori A Burns, Doree Sitkoff, Daniel L Cheney

J Chem Phys· June 2021

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CLIFF: A component-based, machine-learned, intermolecular force field.
Jeffrey B Schriber, Daniel R Nascimento, Alexios Koutsoukas, Steven A Spronk, Daniel L Cheney

J Chem Phys· May 2021

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Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.
Derek P Metcalf, Andy Jiang, Steven A Spronk, Daniel L Cheney, C David Sherrill

J Chem Inf Model· January 2021

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AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.
Zachary L Glick, Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, Daniel L Cheney

J Chem Phys· July 2020

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Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.
Derek P Metcalf, Alexios Koutsoukas, Steven A Spronk, Brian L Claus, Deborah A Loughney, Daniel L Cheney

J Chem Phys· February 2020

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Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes.
Dominic A Sirianni, Asem Alenaizan, Daniel L Cheney, C David Sherrill

J Chem Theory Comput· June 2018

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Correction to "Atropisomer Control in Macrocyclic Factor VIIa Inhibitors".
Peter W Glunz, Luciano Mueller, Daniel L Cheney, Vladimir Ladziata, Yan Zou

J Med Chem· April 2018

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Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling.
Dan Sindhikara, Steven A Spronk, Tyler Day, Ken Borrelli, Daniel L Cheney

J Chem Inf Model· August 2017

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The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions.
Robert M Parrish, Doree F Sitkoff, Daniel L Cheney, C David Sherrill

Chemistry· June 2017

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Neutral macrocyclic factor VIIa inhibitors.
Nicholas R Wurtz, Brandon L Parkhurst, Indawati DeLucca, Peter W Glunz, Wen Jiang, Daniel L Cheney

Bioorg Med Chem Lett· June 2017

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Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors.
Jeremy M Richter, Daniel L Cheney, J Alex Bates, Anzhi Wei, Joseph M Luettgen

ACS Med Chem Lett· January 2017

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Discovery of Phenylglycine Lactams as Potent Neutral Factor VIIa Inhibitors.
Nicholas R Wurtz, Brandon L Parkhurst, Wen Jiang, Indawati DeLucca, Xiaojun Zhang, Daniel L Cheney

ACS Med Chem Lett· December 2016

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Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Vladimir Uladzimir Ladziata, Peter W Glunz, Yan Zou, Xiaojun Zhang, Wen Jiang, Daniel L Cheney

Bioorg Med Chem Lett· October 2016

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Discovery of a Highly Potent, Selective, and Orally Bioavailable Macrocyclic Inhibitor of Blood Coagulation Factor VIIa-Tissue Factor Complex.
Xiaojun Zhang, Peter W Glunz, James A Johnson, Wen Jiang, Swanee Jacutin-Porte, Daniel L Cheney

J Med Chem· August 2016

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Atropisomer Control in Macrocyclic Factor VIIa Inhibitors.
Peter W Glunz, Luciano Mueller, Daniel L Cheney, Vladimir Ladziata, Yan Zou

J Med Chem· April 2016

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