A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations von Carpenter, Timothy S., Kirshner, Daniel A., Lau, Edmond Y., Wong, Sergio E., Nilmeier, Jerome P., Lightstone, Felice C.

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Computational Lipidomics of the Neuronal Plasma Membrane von Ingólfsson, Helgi I., Carpenter, Timothy S., Bhatia, Harsh, Bremer, Peer-Timo, Marrink, Siewert J., Lightstone, Felice C.

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Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach von Bennion, Brian J., Malfatti, Michael A., Be, Nicholas A., Enright, Heather A., Hok, Saphon, Cadieux, C. Linn, Carpenter, Timothy S., Lao, Victoria, Kuhn, Edward A., McNerney, M. Windy, Lightstone, Felice C., Nguyen, Tuan H., Valdez, Carlos A.

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An Electrostatic Funnel in the GABA-Binding Pathway von Carpenter, Timothy S, Lightstone, Felice C

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Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studi... von Witkin, Jeffrey M., Shenvi, Ryan A., Li, Xia, Gleason, Scott D., Weiss, Julie, Morrow, Denise, Catow, John T., Wakulchik, Mark, Ohtawa, Masaki, Lu, Hai-Hua, Martinez, Michael D., Schkeryantz, Jeffrey M., Carpenter, Timothy S., Lightstone, Felice C., Cerne, Rok

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Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli von Yung, Mimi C, Bourguet, Feliza A, Carpenter, Timothy S, Coleman, Matthew A

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Advances in Computational Approaches for Estimating Passive Permeability in Drug Discovery von Bernardi, Austen, Bennett, W. F. Drew, He, Stewart, Jones, Derek, Kirshner, Dan, Bennion, Brian J, Carpenter, Timothy S

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Simulations of Asymmetric Membranes Illustrate Cooperative Leaflet Coupling and Lipid Adaptability von Blumer, Madison, Harris, Sophia, Li, Mengzhe, Martinez, Luis, Untereiner, Michael, Saeta, Peter N., Carpenter, Timothy S., Ingólfsson, Helgi I., Bennett, W. F. Drew

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The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile von Carpenter, Timothy S, Parkin, Jamie, Khalid, Syma

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Biophysical Characterization of Membrane Proteins Embedded in Nanodiscs Using Fluorescence Correlation Spectroscopy von Laurence, Matthew J, Carpenter, Timothy S, Laurence, Ted A, Coleman, Matthew A, Shelby, Megan, Liu, Chao

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Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane von Shrestha, Rebika, Carpenter, Timothy S., Van, Que N., Agamasu, Constance, Tonelli, Marco, Aydin, Fikret, Chen, De, Gulten, Gulcin, Glosli, James N., López, Cesar A., Oppelstrup, Tomas, Neale, Chris, Gnanakaran, Sandrasegaram, Gillette, William K., Ingólfsson, Helgi I., Lightstone, Felice C., Stephen, Andrew G., Streitz, Frederick H., Nissley, Dwight V., Turbyville, Thomas J.

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Author Correction: Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane von Shrestha, Rebika, Carpenter, Timothy S., Van, Que N., Agamasu, Constance, Tonelli, Marco, Aydin, Fikret, Chen, De, Gulten, Gulcin, Glosli, James N., López, Cesar A., Oppelstrup, Tomas, Neale, Chris, Gnanakaran, Sandrasegaram, Gillette, William K., Ingólfsson, Helgi I., Lightstone, Felice C., Stephen, Andrew G., Streitz, Frederick H., Nissley, Dwight V., Turbyville, Thomas J.

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Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data von Bennion, Brian J, Be, Nicholas A, McNerney, M. Windy, Lao, Victoria, Carlson, Emma M, Valdez, Carlos A, Malfatti, Michael A, Enright, Heather A, Nguyen, Tuan H, Lightstone, Felice C, Carpenter, Timothy S

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Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity von Ingólfsson, Helgi I, Bhatia, Harsh, Zeppelin, Talia, Bennett, W. F. Drew, Carpenter, Kristy A, Hsu, Pin-Chia, Dharuman, Gautham, Bremer, Peer-Timo, Schiøtt, Birgit, Lightstone, Felice C, Carpenter, Timothy S

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Complex, convoluted, yet consistent: Protein-induced membrane remodeling around GPCRs von Bhatia, Harsh, Sun, Delin, Oppelstrup, Tomas, Ingolfsson, Helgi I., Carpenter, Timothy S.

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GABAA receptor target of tetramethylenedisulfotetramine von Zhao, Chunqing, Hwang, Sung Hee, Buchholz, Bruce A, Carpenter, Timothy S, Lightstone, Felice C, Lightstone, Felice, Yang, Jun, Hammock, Bruce D, Casida, John E

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MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes von Bhatia, Harsh, Ingólfsson, Helgi I, Carpenter, Timothy S, Lightstone, Felice C, Bremer, Peer-Timo

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Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field von Carpenter, Timothy S, López, Cesar A, Neale, Chris, Montour, Cameron, Ingólfsson, Helgi I, Di Natale, Francesco, Lightstone, Felice C, Gnanakaran, S

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Molecular Dynamics Simulations Reveal the Conformational Flexibility of Lipid II and Its Loose Association with the Defensin Plectasin in the Staphylococcus aureus Membrane von Witzke, Sarah, Petersen, Michael, Carpenter, Timothy S, Khalid, Syma

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Building complex membranes with Martini 3 von Ozturk, Tugba Nur, König, Melanie, Carpenter, Timothy S, Pedersen, Kasper B, Wassenaar, Tsjerk A, Ingólfsson, Helgi I, Marrink, Siewert J

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