A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations
Carpenter, Timothy S., Kirshner, Daniel A., Lau, Edmond Y., Wong, Sergio E., Nilmeier, Jerome P., Lightstone, Felice C.
Published in Biophysical journal (05.08.2014)
Published in Biophysical journal (05.08.2014)
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Journal Article
Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
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
Published in Journal of chemical information and modeling (26.04.2021)
Published in Journal of chemical information and modeling (26.04.2021)
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Journal Article
Computational Lipidomics of the Neuronal Plasma Membrane
Ingólfsson, Helgi I., Carpenter, Timothy S., Bhatia, Harsh, Bremer, Peer-Timo, Marrink, Siewert J., Lightstone, Felice C.
Published in Biophysical journal (21.11.2017)
Published in Biophysical journal (21.11.2017)
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Journal Article
Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease
Martin, William, Sheynkman, Gloria, Lightstone, Felice C., Nussinov, Ruth, Cheng, Feixiong
Published in Current opinion in structural biology (01.02.2022)
Published in Current opinion in structural biology (01.02.2022)
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Journal Article
Binding Affinity Prediction by Pairwise Function Based on Neural Network
Zhu, Fangqiang, Zhang, Xiaohua, Allen, Jonathan E, Jones, Derek, Lightstone, Felice C
Published in Journal of chemical information and modeling (22.06.2020)
Published in Journal of chemical information and modeling (22.06.2020)
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Journal Article
Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines
LaBute, Montiago X, Zhang, Xiaohua, Lenderman, Jason, Bennion, Brian J, Wong, Sergio E, Lightstone, Felice C
Published in PloS one (05.09.2014)
Published in PloS one (05.09.2014)
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Journal Article
Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data
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
Published in The journal of physical chemistry. B (25.05.2017)
Published in The journal of physical chemistry. B (25.05.2017)
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Journal Article
Comprehensive characterization of protein-protein interactions perturbed by disease mutations
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
Published in Nature genetics (01.03.2021)
Published in Nature genetics (01.03.2021)
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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 Rescoring to Improve Enrichment
Zhang, Xiaohua, Wong, Sergio E, Lightstone, Felice C
Published in Journal of chemical information and modeling (27.01.2014)
Published in Journal of chemical information and modeling (27.01.2014)
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Journal Article
Simultaneous electrical recording of cardiac electrophysiology and contraction on chip
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
Published in Lab on a chip (21.05.2017)
Published in Lab on a chip (21.05.2017)
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Journal Article
Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity
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
Published in The journal of physical chemistry. B (10.09.2020)
Published in The journal of physical chemistry. B (10.09.2020)
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Journal Article
Deep generative molecular design reshapes drug discovery
Zeng, Xiangxiang, Wang, Fei, Luo, Yuan, Kang, Seung-gu, Tang, Jian, Lightstone, Felice C., Fang, Evandro F., Cornell, Wendy, Nussinov, Ruth, Cheng, Feixiong
Published in Cell reports. Medicine (20.12.2022)
Published in Cell reports. Medicine (20.12.2022)
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Journal Article
Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning
Bennett, W. F. Drew, He, Stewart, Bilodeau, Camille L, Jones, Derek, Sun, Delin, Kim, Hyojin, Allen, Jonathan E, Lightstone, Felice C, Ingólfsson, Helgi I
Published in Journal of chemical information and modeling (23.11.2020)
Published in Journal of chemical information and modeling (23.11.2020)
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Journal Article
Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field
Carpenter, Timothy S, López, Cesar A, Neale, Chris, Montour, Cameron, Ingólfsson, Helgi I, Di Natale, Francesco, Lightstone, Felice C, Gnanakaran, S
Published in Journal of chemical theory and computation (13.11.2018)
Published in Journal of chemical theory and computation (13.11.2018)
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Journal Article
A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations
Bennion, Brian J, Essiz, Sebnem G, Lau, Edmond Y, Fattebert, Jean-Luc, Emigh, Aiyana, Lightstone, Felice C
Published in PloS one (13.04.2015)
Published in PloS one (13.04.2015)
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