Felice C. Lightstone

25 papers A 3B 1Journal 20Unranked 1
YearRankTypeTitle / Venue / Authors
2025 J jnl
How KRAS Mutations Impair Intrinsic GTP Hydrolysis: Experimental and Computational Investigations.
J. Chem. Inf. Model.
Lin Frank Song, Dana Rabara, Semiha Kevser Bali, Jun Pei, Edmond Y. Lau, Daniel A. Kirshner, Felice C. Lightstone, Frank McCormick, Andrew G. Stephen, Yue Yang
2025 J jnl
Machine Learning-driven Multiscale MD Workflows: The Mini-MuMMI Experience.
CoRR
Loïc Pottier, Konstantia Georgouli, Timothy S. Carpenter, Fikret Aydin, Jeremy O. B. Tempkin, Dwight V. Nissley, Frederick H. Streitz, Thomas R. W. Scogland, Peer-Timo Bremer, Felice C. Lightstone, Helgi I. Ingólfsson
2025 J jnl
SurGBSA: Learning Representations From Molecular Dynamics Simulations.
CoRR
Derek Jones, Yue Yang, Felice C. Lightstone, Niema Moshiri, Jonathan E. Allen, Tajana Simunic Rosing
2023 J jnl
Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.
J. Chem. Inf. Model.
Garrett A. Stevenson, Dan Kirshner, Brian J. Bennion, Yue Yang, Xiaohua Zhang, Adam T. Zemla, Marisa W. Torres, Aidan Epstein, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Sergio Ernesto Wong, Jonathan E. Allen, Felice C. Lightstone
2023 J jnl
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.
J. Comput. Aided Mol. Des.
Martin Stroet, Bertrand Caron, Martin S. Engler, Jimi van der Woning, Aude Kauffmann, Marc van Dijk, Mohammed El-Kebir, Koen Visscher, Josef Holownia, Callum Macfarlane, Brian J. Bennion, Svetlana Gelpi-Dominguez, Felice C. Lightstone, Tijs van der Storm, Daan P. Geerke, Alan E. Mark, Gunnar W. Klau
2022 J jnl
A biology-informed similarity metric for simulated patches of human cell membrane.
Mach. Learn. Sci. Technol.
Harsh Bhatia, Jayaraman J. Thiagarajan, Rushil Anirudh, T. S. Jayram, Tomas Oppelstrup, Helgi I. Ingólfsson, Felice C. Lightstone, Peer-Timo Bremer
2022 J jnl
Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints.
CoRR
Konstantia Georgouli, Helgi I. Ingólfsson, Fikret Aydin, Mark Heimann, Felice C. Lightstone, Peer-Timo Bremer, Harsh Bhatia
2022 J jnl
Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery.
CoRR
Ya Ju Fan, Jonathan E. Allen, Kevin S. McLoughlin, Da Shi, Brian J. Bennion, Xiaohua Zhang, Felice C. Lightstone
2022 J jnl
Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning.
CoRR
Fikret Aydin, Konstantia Georgouli, Gautham Dharuman, James N. Glosli, Felice C. Lightstone, Helgi I. Ingólfsson, Peer-Timo Bremer, Harsh Bhatia
2022 B conf
Scalable Composition and Analysis Techniques for Massive Scientific Workflows.
e-Science
Dong H. Ahn, Xiaohua Zhang, Jeffrey Mast, Stephen Herbein, Francesco Di Natale, Dan Kirshner, Sam Ade Jacobs, Ian Karlin, Daniel J. Milroy, Bronis R. de Supinski, Brian Van Essen, Jonathan E. Allen, Felice C. Lightstone
2021 J jnl
Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models.
Int. J. High Perform. Comput. Appl.
Sam Ade Jacobs, Tim Moon, Kevin McLoughlin, Derek Jones, David Hysom, Dong H. Ahn, John C. Gyllenhaal, Pythagoras Watson, Felice C. Lightstone, Jonathan E. Allen, Ian Karlin, Brian Van Essen
2021 A conf
Generalizable coordination of large multiscale workflows: challenges and learnings at scale.
SC
Harsh Bhatia, Francesco Di Natale, Joseph Y. Moon, Xiaohua Zhang, Joseph R. Chavez, Fikret Aydin, Christopher B. Stanley, Tomas Oppelstrup, Chris Neale, Sara Kokkila Schumacher, Dong H. Ahn, Stephen Herbein, Timothy S. Carpenter, Sandrasegaram Gnanakaran, Peer-Timo Bremer, James N. Glosli, Felice C. Lightstone, Helgi I. Ingólfsson
2021 J jnl
High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models.
CoRR
Garrett A. Stevenson, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Brian J. Bennion, Monica Borucki, Feliza Bourguet, Aidan Epstein, Magdalena Franco, Brooke Harmon, Stewart He, Max P. Katz, Daniel A. Kirshner, Victoria Lao, Edmond Y. Lau, Jacky Lo, Kevin McLoughlin, Richard Mosesso, Deepa K. Murugesh, Oscar A. Negrete, Edwin A. Saada, Brent Segelke, Maxwell Stefan, Marisa W. Torres, Dina Weilhammer, Sergio Ernesto Wong, Yue Yang, Adam T. Zemla, Xiaohua Zhang, Fangqiang Zhu, Felice C. Lightstone, Jonathan E. Allen
2021 A conf
High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models.
SC
Garrett A. Stevenson, Derek Jones, Hyojin Kim, W. F. Drew Bennett, Brian J. Bennion, Monica Borucki, Feliza Bourguet, Aidan Epstein, Magdalena Franco, Brooke Harmon, Stewart He, Max P. Katz, Daniel A. Kirshner, Victoria Lao, Edmond Y. Lau, Jacky Lo, Kevin McLoughlin, Richard Mosesso, Deepa K. Murugesh, Oscar A. Negrete, Edwin A. Saada, Brent Segelke, Maxwell Stefan, Marisa W. Torres, Dina Weilhammer, Sergio Ernesto Wong, Yue Yang, Adam T. Zemla, Xiaohua Zhang, Fangqiang Zhu, Felice C. Lightstone, Jonathan E. Allen
2021 J jnl
Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference.
J. Chem. Inf. Model.
Derek Jones, Hyojin Kim, Xiaohua Zhang, Adam T. Zemla, Garrett Stevenson, W. F. Drew Bennett, Daniel A. Kirshner, Sergio Ernesto Wong, Felice C. Lightstone, Jonathan E. Allen
2021 J jnl
Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations.
Nat. Mach. Intell.
Harsh Bhatia, Timothy S. Carpenter, Helgi I. Ingólfsson, Gautham Dharuman, Piyush Karande, Shusen Liu, Tomas Oppelstrup, Chris Neale, Felice C. Lightstone, Brian Van Essen, James N. Glosli, Peer-Timo Bremer
2020 J jnl
Binding Affinity Prediction by Pairwise Function Based on Neural Network.
J. Chem. Inf. Model.
Fangqiang Zhu, Xiaohua Zhang, Jonathan E. Allen, Derek Jones, Felice C. Lightstone
2020 J jnl
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference.
CoRR
Derek Jones, Hyojin Kim, Xiaohua Zhang, Adam T. Zemla, Garrett Stevenson, William D. Bennett, Dan Kirshner, Sergio Ernesto Wong, Felice C. Lightstone, Jonathan E. Allen
2020 J jnl
Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
J. Chem. Inf. Model.
W. F. Drew Bennett, Stewart He, Camille L. Bilodeau, Derek Jones, Delin Sun, Hyojin Kim, Jonathan E. Allen, Felice C. Lightstone, Helgi I. Ingólfsson
2019 A conf
A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer.
SC
Francesco Di Natale, Harsh Bhatia, Timothy S. Carpenter, Chris Neale, Sara Kokkila Schumacher, Tomas Oppelstrup, Liam Stanton, Xiaohua Zhang, Shiv Sundram, Thomas R. W. Scogland, Gautham Dharuman, Michael P. Surh, Yue Yang, Claudia Misale, Lars Schneidenbach, Carlos H. A. Costa, Changhoan Kim, Bruce D'Amora, Sandrasegaram Gnanakaran, Dwight V. Nissley, Frederick H. Streitz, Felice C. Lightstone, Peer-Timo Bremer, James N. Glosli, Helgi I. Ingólfsson
2016 J jnl
An Electrostatic Funnel in the GABA-Binding Pathway.
PLoS Comput. Biol.
Timothy S. Carpenter, Felice C. Lightstone
2015 — conf
Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach.
IWBBIO (2)
Xiaohua Zhang, Horacio Pérez Sánchez, Felice C. Lightstone
2014 J jnl
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.
J. Chem. Inf. Model.
Xiaohua Zhang, Sergio Ernesto Wong, Felice C. Lightstone
2013 J jnl
Catalytic site identification - a web server to identify catalytic site structural matches throughout PDB.
Nucleic Acids Res.
Daniel A. Kirshner, Jerome P. Nilmeier, Felice C. Lightstone
2013 J jnl
Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.
J. Comput. Chem.
Xiaohua Zhang, Sergio Ernesto Wong, Felice C. Lightstone