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

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Factor Xa Inhibitors: Next-Generation Antithrombotic Agents von Pinto, Donald J. P, Smallheer, Joanne M, Cheney, Daniel L, Knabb, Robert M, Wexler, Ruth R

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

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

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

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

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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications:  Overview of the Method and Applications, Including a Novel Approach to the Design of Combinat... von Mason, Jonathan S, Morize, Isabelle, Menard, Paul R, Cheney, Daniel L, Hulme, Christopher, Labaudiniere, Richard F

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

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

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Macrocycle Conformational Sampling with MacroModel von Watts, K. Shawn, Dalal, Pranav, Tebben, Andrew J, Cheney, Daniel L, Shelley, John C

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Directional ΔG Neural Network (DrΔG‑Net): A Modular Neural Network Approach to Binding Free Energy Prediction von Metcalf, Derek P., Glick, Zachary L., Bortolato, Andrea, Jiang, Andy, Cheney, Daniel L., Sherrill, C. David

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

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

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

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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 interac... von Sirianni, Dominic A., Zhu, Xiao, Sitkoff, Doree F., Cheney, Daniel L., Sherrill, C. David

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

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

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

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Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 mo... von Qiao, Jennifer X., Cheney, Daniel L., Alexander, Richard S., Smallwood, Angela M., King, Sarah R., He, Kan, Rendina, Alan R., Luettgen, Joseph M., Knabb, Robert M., Wexler, Ruth R., Lam, Patrick Y.S.

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Atropisomer Control in Macrocyclic Factor VIIa Inhibitors von Glunz, Peter W, Mueller, Luciano, Cheney, Daniel L, Ladziata, Vladimir, Zou, Yan, Wurtz, Nicholas R, Wei, Anzhi, Wong, Pancras C, Wexler, Ruth R, Priestley, E. Scott

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