Felice C. Lightstone
Affiliations: | Lawrence Livermore National Laboratory, Livermore, CA, United States |
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Publications
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| Stevenson GA, Kirshner D, Bennion BJ, et al. (2023) Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method. Journal of Chemical Information and Modeling |
| Fan YJ, Allen JE, McLoughlin KS, et al. (2023) Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction. Artificial Intelligence Chemistry. 1 |
| Ingólfsson HI, Bhatia H, Aydin F, et al. (2023) Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure. Journal of Chemical Theory and Computation |
| López CA, Zhang X, Aydin F, et al. (2022) Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework. Journal of Chemical Theory and Computation |
| Nguyen K, López CA, Neale C, et al. (2022) Exploring CRD mobility during RAS/RAF engagement at the membrane. Biophysical Journal |
| Ingólfsson HI, Neale C, Carpenter TS, et al. (2022) Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins. Proceedings of the National Academy of Sciences of the United States of America. 119 |
| Lau EY, Negrete OA, Bennett WFD, et al. (2021) Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline. Frontiers in Molecular Biosciences. 8: 678701 |
| Jones D, Kim H, Zhang X, et al. (2021) Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference. Journal of Chemical Information and Modeling |
| Ingólfsson HI, Bhatia H, Zeppelin T, et al. (2020) Capturing biologically complex tissue-specific membranes at different levels of compositional complexity. The Journal of Physical Chemistry. B |
| Zhang X, Sundram S, Oppelstrup T, et al. (2020) ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field. The Journal of Chemical Physics. 153: 045103 |