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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Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference von Jones, Derek, Kim, Hyojin, Zhang, Xiaohua, Zemla, Adam, Stevenson, Garrett, Bennett, W. F. Drew, Kirshner, Daniel, Wong, Sergio E, Lightstone, Felice C, Allen, Jonathan E

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Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines von LaBute, Montiago X, Zhang, Xiaohua, Lenderman, Jason, Bennion, Brian J, Wong, Sergio E, Lightstone, Felice C

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Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease von Martin, William, Sheynkman, Gloria, Lightstone, Felice C., Nussinov, Ruth, Cheng, Feixiong

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Binding Affinity Prediction by Pairwise Function Based on Neural Network von Zhu, Fangqiang, Zhang, Xiaohua, Allen, Jonathan E, Jones, Derek, Lightstone, Felice C

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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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Comprehensive characterization of protein–protein interactions perturbed by disease mutations von Cheng, Feixiong, Zhao, Junfei, Wang, Yang, Lu, Weiqiang, Liu, Zehui, Zhou, Yadi, Martin, William R., Wang, Ruisheng, Huang, Jin, Hao, Tong, Yue, Hong, Ma, Jing, Hou, Yuan, Castrillon, Jessica A., Fang, Jiansong, Lathia, Justin D., Keri, Ruth A., Lightstone, Felice C., Antman, Elliott Marshall, Rabadan, Raul, Hill, David E., Eng, Charis, Vidal, Marc, Loscalzo, Joseph

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Deep generative molecular design reshapes drug discovery von Zeng, Xiangxiang, Wang, Fei, Luo, Yuan, Kang, Seung-gu, Tang, Jian, Lightstone, Felice C., Fang, Evandro F., Cornell, Wendy, Nussinov, Ruth, Cheng, Feixiong

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Simultaneous electrical recording of cardiac electrophysiology and contraction on chip von Qian, Fang, Huang, Chao, Lin, Yi-Dong, Ivanovskaya, Anna N, O'Hara, Thomas J, Booth, Ross H, Creek, Cameron J, Enright, Heather A, Soscia, David A, Belle, Anna M, Liao, Ronglih, Lightstone, Felice C, Kulp, Kristen S, Wheeler, Elizabeth K

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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area... von Zhang, Xiaohua, Wong, Sergio E, Lightstone, Felice C

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Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines von Zhang, Xiaohua, Wong, Sergio E., Lightstone, Felice C.

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In Silico Insights into Protein-protein Interaction Disruptive Mutations in the PCSK9-LDLR complex von Martin, William R, Lightstone, Felice C, Cheng, Feixiong

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Understanding a substrate's product regioselectivity in a family of enzymes: a case study of acetaminophen binding in cytochrome P450s von Yang, Yue, Wong, Sergio E, Lightstone, Felice C

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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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A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations von Bennion, Brian J, Essiz, Sebnem G, Lau, Edmond Y, Fattebert, Jean-Luc, Emigh, Aiyana, Lightstone, Felice C

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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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Atomistic Characterization of Gramicidin Channel Formation von Sun, Delin, He, Stewart, Bennett, W. F. Drew, Bilodeau, Camille L, Andersen, Olaf S, Lightstone, Felice C, Ingólfsson, Helgi I

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Membrane interactions of the globular domain and the hypervariable region of KRAS4b define its unique diffusion behavior von Goswami, Debanjan, Chen, De, Yang, Yue, Gudla, Prabhakar R, Columbus, John, Worthy, Karen, Rigby, Megan, Wheeler, Madeline, Mukhopadhyay, Suman, Powell, Katie, Burgan, William, Wall, Vanessa, Esposito, Dominic, Simanshu, Dhirendra K, Lightstone, Felice C, Nissley, Dwight V, McCormick, Frank, Turbyville, Thomas

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

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