An Electrostatic Funnel in the GABA-Binding Pathway

por Carpenter, Timothy S., Lightstone, Felice C.
Publicado 2016

Understanding a Substrate’s Product Regioselectivity in a Family of Enzymes: A Case Study of Acetaminophen Binding in Cytochrome P450s

por Yang, Yue, Wong, Sergio E., Lightstone, Felice C.
Publicado 2014

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

por Zhang, Xiaohua, Perez-Sanchez, Horacio, Lightstone, Felice C.
Publicado 2017

In Silico Insights into Protein–Protein Interaction Disruptive Mutations in the PCSK9-LDLR Complex

por Martin, William R., Lightstone, Felice C., Cheng, Feixiong
Publicado 2020

Catalytic site identification—a web server to identify catalytic site structural matches throughout PDB

por Kirshner, Daniel A., Nilmeier, Jerome P., Lightstone, Felice C.
Publicado 2013

PDBspheres: a method for finding 3D similarities in local regions in proteins

por Zemla, Adam T, Allen, Jonathan E, Kirshner, Dan, Lightstone, Felice C
Publicado 2022

Rapid Catalytic Template Searching as an Enzyme Function Prediction Procedure

por Nilmeier, Jerome P., Kirshner, Daniel A., Wong, Sergio E., Lightstone, Felice C.
Publicado 2013

Quantitative In Silico analysis of transient metabolism of acetaminophen and associated causes of hepatotoxicity in humans

por Navid, Ali, Ng, David M, Stewart, Benjamin J, Wong, Sergio E, Lightstone, Felice C
Publicado 2013

Computational Lipidomics of the Neuronal Plasma Membrane

por Ingólfsson, Helgi I., Carpenter, Timothy S., Bhatia, Harsh, Bremer, Peer-Timo, Marrink, Siewert J., Lightstone, Felice C.
Publicado 2017

Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines

por LaBute, Montiago X., Zhang, Xiaohua, Lenderman, Jason, Bennion, Brian J., Wong, Sergio E., Lightstone, Felice C.
Publicado 2014

A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations

por Bennion, Brian J., Essiz, Sebnem G., Lau, Edmond Y., Fattebert, Jean-Luc, Emigh, Aiyana, Lightstone, Felice C.
Publicado 2015

Molecular Mechanism for Gramicidin Dimerization and Dissociation in Bilayers of Different Thickness

por Sun, Delin, Peyear, Thasin A., Bennett, W. F. Drew, Andersen, Olaf S., Lightstone, Felice C., Ingólfsson, Helgi I.
Publicado 2019

Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

por Fan, Ya Ju, Allen, Jonathan E., McLoughlin, Kevin S., Shi, Da, Bennion, Brian J., Zhang, Xiaohua, Lightstone, Felice C.
Publicado 2023

Atomistic Characterization of Gramicidin Channel Formation

por Sun, Delin, He, Stewart, Bennett, W. F. Drew, Bilodeau, Camille L., Andersen, Olaf S., Lightstone, Felice C., Ingólfsson, Helgi I.
Publicado 2020

Assessing the Perturbing Effects of Drugs on Lipid Bilayers Using Gramicidin Channel-Based In Silico and In Vitro Assays

por Sun, Delin, Peyear, Thasin A., Bennett, W. F. Drew, Holcomb, Matthew, He, Stewart, Zhu, Fangqiang, Lightstone, Felice C., Andersen, Olaf S., Ingólfsson, Helgi I.
Publicado 2020

Deep generative molecular design reshapes drug discovery

por Zeng, Xiangxiang, Wang, Fei, Luo, Yuan, Kang, Seung-gu, Tang, Jian, Lightstone, Felice C., Fang, Evandro F., Cornell, Wendy, Nussinov, Ruth, Cheng, Feixiong
Publicado 2022

Comparison and Analysis of Zinc and Cobalt-Based Systems as Catalytic Entities for the Hydration of Carbon Dioxide

por Lau, Edmond Y., Wong, Sergio E., Baker, Sarah E., Bearinger, Jane P., Koziol, Lucas, Valdez, Carlos A., Satcher, Joseph H., Aines, Roger D., Lightstone, Felice C.
Publicado 2013

Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity

por 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.
Publicado 2020

Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method

por Stevenson, Garrett A., Kirshner, Dan, Bennion, Brian J., Yang, Yue, Zhang, Xiaohua, Zemla, Adam, Torres, Marisa W., Epstein, Aidan, Jones, Derek, Kim, Hyojin, Bennett, W. F. Drew, Wong, Sergio E., Allen, Jonathan E., Lightstone, Felice C.
Publicado 2023

Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

por 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.
Publicado 2021