Felice C. Lightstone

According to our database, Felice C. Lightstone authored at least 21 papers between 2013 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

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

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

J. Chem. Inf. Model., November, 2023

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.

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

J. Comput. Aided Mol. Des., August, 2023

2022

A biology-informed similarity metric for simulated patches of human cell membrane.

Harsh Bhatia, Jayaraman J. Thiagarajan, Rushil Anirudh, T. S. Jayram, Tomas Oppelstrup, Helgi I. Ingólfsson, Felice C. Lightstone, Peer-Timo Bremer

Mach. Learn. Sci. Technol., 2022

Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery.

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

CoRR, 2022

Identifying Orientation-specific Lipid-protein Fingerprints using Deep Learning.

Fikret Aydin, Konstantia Georgouli, Gautham Dharuman, James N. Glosli, Felice C. Lightstone, Helgi I. Ingólfsson, Peer-Timo Bremer, Harsh Bhatia

CoRR, 2022

Emerging Patterns in the Continuum Representation of Protein-Lipid Fingerprints.

Konstantia Georgouli, Helgi I. Ingólfsson, Fikret Aydin, Mark Heimann, Felice C. Lightstone, Peer-Timo Bremer, Harsh Bhatia

CoRR, 2022

Scalable Composition and Analysis Techniques for Massive Scientific Workflows.

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

Proceedings of the 18th IEEE International Conference on e-Science, 2022

2021

Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations.

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

Nat. Mach. Intell., 2021

Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference.

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

J. Chem. Inf. Model., 2021

Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models.

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

Int. J. High Perform. Comput. Appl., 2021

High-throughput virtual screening of small molecule inhibitors for SARS-CoV-2 protein targets with deep fusion models.

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

Proceedings of the International Conference for High Performance Computing, 2021

Generalizable coordination of large multiscale workflows: challenges and learnings at scale.

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

Proceedings of the International Conference for High Performance Computing, 2021

2020

Binding Affinity Prediction by Pairwise Function Based on Neural Network.

Fangqiang Zhu, Xiaohua Zhang, Jonathan E. Allen, Derek Jones, Felice C. Lightstone

J. Chem. Inf. Model., 2020

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.

W. F. Drew Bennett, Stewart He, Camille L. Bilodeau, Derek Jones, Delin Sun, Hyojin Kim, Jonathan E. Allen, Felice C. Lightstone, Helgi I. Ingólfsson

J. Chem. Inf. Model., 2020

Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference.

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

CoRR, 2020

2019

A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer.

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

Proceedings of the International Conference for High Performance Computing, 2019

2016

An Electrostatic Funnel in the GABA-Binding Pathway.

Timothy S. Carpenter, Felice C. Lightstone

PLoS Comput. Biol., 2016

2015

Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach.

Xiaohua Zhang, Horacio Pérez Sánchez, Felice C. Lightstone

Proceedings of the Bioinformatics and Biomedical Engineering, 2015

2014

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.

Xiaohua Zhang, Sergio Ernesto Wong, Felice C. Lightstone

J. Chem. Inf. Model., 2014

2013

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

Daniel A. Kirshner, Jerome P. Nilmeier, Felice C. Lightstone

Nucleic Acids Res., 2013

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.

Xiaohua Zhang, Sergio Ernesto Wong, Felice C. Lightstone

J. Comput. Chem., 2013