Predictions of Colloidal Molecular Aggregation Using AI/ML Models von Kombo, David C., Stepp, J. David, Lim, Sungtaek, Elshorst, Bettina, Li, Yi, Cato, Laura, Shomali, Maysoun, Fink, David, LaMarche, Matthew J.

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Comparison of acetylcholine receptor interactions of the marine toxins, 13-desmethylspirolide C and gymnodimine von Hauser, Terry A., Hepler, Christopher D., Kombo, David C., Grinevich, Vladimir P., Kiser, Melanie N., Hooker, Dawn N., Zhang, Jiahui, Mountfort, Douglas, Selwood, Andrew, Akireddy, S. Rao, Letchworth, Sharon R., Yohannes, Daniel

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Application of artificial intelligence and machine learning techniques to the analysis of dynamic protein sequences von Kombo, David C., LaMarche, Matthew J., Konkankit, Chilaluck C., Rackovsky, S.

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Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes von Kombo, David C, Bencherif, Merouane

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3D Molecular Descriptors Important for Clinical Success von Kombo, David C, Tallapragada, Kartik, Jain, Rachit, Chewning, Joseph, Mazurov, Anatoly A, Speake, Jason D, Hauser, Terry A, Toler, Steve

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Discovery of (2S,3R)‑N‑[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a Selective α7 Nicotinic Acetylcholine Receptor Agonist, for the T... von Mazurov, Anatoly A, Kombo, David C, Hauser, Terry A, Miao, Lan, Dull, Gary, Genus, John F, Fedorov, Nikolai B, Benson, Lisa, Sidach, Serguei, Xiao, Yunde, Hammond, Philip S, James, John W, Miller, Craig H, Yohannes, Daniel

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Computational studies of novel carbonyl-containing diazabicyclic ligands interacting with α4β2 nicotinic acetylcholine receptor (nAChR) reveal alternative binding modes von Kombo, David C., Mazurov, Anatoly A., Strachan, Jon-Paul, Bencherif, Merouane

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Novel nicotinic acetylcholine receptor agonists containing carbonyl moiety as a hydrogen bond acceptor von Mazurov, Anatoly A., Kombo, David C., Akireddy, Srinivasa, Murthy, Srinivasa, Hauser, Terry A., Jordan, Kristen G., Gatto, Gregory J., Yohannes, Daniel

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QM-polarized ligand docking accurately predicts the trend in binding affinity of a series of arylmethylene quinuclidine-like derivatives at the α4β2 and α3β4 nicotinic acetylcholin... von Kombo, David C., Grinevich, Vladimir P., Hauser, Terry A., Sidach, Serguei, Bencherif, Merouane

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Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (... von Strachan, Jon-Paul, Kombo, David C., Mazurov, Anatoly, Heemstra, Ronald, Bhatti, Balwinder S., Akireddy, Rao, Murthy, Srinivasa, Miao, Lan, Jett, John E., Speake, Jason, Bencherif, Merouane

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Discovery of novel alpha 7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs von Kombo, David C, Mazurov, Anatoly A, Chewning, Joseph, Hammond, Philip S, Tallapragada, Kartik, Hauser, Terry A, Speake, Jason, Yohannes, Daniel, Caldwell, William S

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Discovery of novel α7 nicotinic acetylcholine receptor ligands via pharmacophoric and docking studies of benzylidene anabaseine analogs von Kombo, David C., Mazurov, Anatoly A., Chewning, Joseph, Hammond, Philip S., Tallapragada, Kartik, Hauser, Terry A., Speake, Jason, Yohannes, Daniel, Caldwell, William S.

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Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): Application to the design of re... von Kombo, David C., Mazurov, Anatoly, Tallapragada, Kartik, Hammond, Philip S., Chewning, Joseph, Hauser, Terry A., Vasquez-Valdivieso, Montserrat, Yohannes, Daniel, Talley, Todd T., Taylor, Palmer, Caldwell, William S.

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Pharmacological properties and predicted binding mode of arylmethylene quinuclidine-like derivatives at the α3β4 nicotinic acetylcholine receptor (nAChR) von Kombo, David C., Hauser, Terry A., Grinevich, Vladimir P., Melvin, Matthew S., Strachan, Jon-Paul, Sidach, Serguei S., Chewning, Joseph, Fedorov, Nikolai, Tallapragada, Kartik, Breining, Scott R., Miller, Craig H.

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Theoretical Studies of Hydrogen Abstraction from 2-Propanol by OH Radical von Luo, Ning, Kombo, David C, Osman, Roman

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Ligand-based QSAR modeling of neuronal nicotinic receptor data and its impact on drug design von Hammond, Philip S., Xiao, Yun-De, Kombo, David C., Yohannes, Daniel

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Molecular dynamics simulation reveals sequence-intrinsic and protein-induced geometrical features of the OL1 DNA operator von Kombo, David C., McConnell, Kevin J., Young, Matthew A., Beveridge, David L.

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One nanosecond molecular dynamics simulation of the N-terminal domain of the λ repressor protein von Kombo, David C., Young, Matthew A., Beveridge, David L.

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Molecular dynamics simulation accurately predicts the experimentally-observed distributions of the (C, N, O) protein atoms around water molecules and sodium ions von Kombo, David C., Young, Matthew A., Beveridge, David L.

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Computational analysis of variants of the operator binding domain of the bacteriophage ? repressor von Kombo, David C., Ravishanker, G., Rackovsky, S., Beveridge, David L.

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