Lawrence Livermore National Laboratory
Ph.D. in Chemistry, University of California, 1998
M.S. in Electrical Engineering, University of Illinois, 1991
B.S. in Honors Biology, University of Illinois, 1990
B.S. in Electrical Engineering, University of Illinois, 1989
I am the Biochemical and Biophysical Systems Group leader in Biosciences and Biotechnology Division at Lawrence Livermore National Laboratory. My research involves the use of electronic structure methods, atomistic modeling, and molecular dynamics simulations to predict and understand the interaction of small molecules with proteins. My projects include design and development of small molecule therapeutics, elucidating enzymatic mechanisms, and design of biomimetics.
H. I. Ingólfsson, T. S. Carpenter, H. Bhatia, P.-T. Bremer, S. J. Marrink, and F. C. Lightstone (2017) Computational lipidomics of the neuronal plasma membrane. Biophysics Journal, 113 (10), 2271-2280.
F. Qian, C. Huang, Y.-D. Lin, A. N. Ivanovskaya, T. J. O'Hara, R. H. Booth, C. J. Creek, H. A. Enright, D. A. Soscia, A. M. Belle, R. Liao, F. C. Lightstone, K. S. Kulp and E. K. Wheeler (2017) Simultaneous electrical recording of cardiac electrophysiology and contraction on chip. Lab on a Chip, 17, 1732-1739.
B. J. Bennion, N. A. Be, M. W. McNerney, V. Lao, E. M. Carlson, C. A. Valdez, M. A. Malfatti, H. A. Enright, T. H. Nguyen, F. C. Lightstone, and T. S Carpenter (2017) Predicting a Drug’s Membrane Permeability: A Computational Model Validated With In Vitro Permeability Assay Data. J. Phys. Chem. B, 121 (20), 5228–5237.
X. Zhang, H. Perez-Sanchez, F. C. Lightstone (2017) A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin. Current Topics in Medicinal Chemistry, 17, 1-9.
T. S. Carpenter and F. C. Lightstone (2016) An Electrostatic Funnel in the GABA-Binding Pathway. PLoS Comput. Biol., 12(4): e1004831.
A. Navid, D. M. Ng, S. E. Wong, F. C. Lightstone (2016) Application of a physiology-based pharmacokinetic model to study theophylline metabolism and its interactions with ciprofloxacin and caffeine. CPT: Pharmacometrics & Systems Pharmacology, 5 (2), 74-81.
R. A. Kelsey, D. A. Miller, S. R. Parkin, K. Liu, J. E. Remias, Y. Yang, F. C. Lightstone, K. Liu, C. A. Lippert, S. A. Odom, (2016) Carbonic Anhydrase Mimics for Enhanced CO2 Absorption in an Amine-Based Capture Solvent. Dalton Transactions, 45, 324-333.
J.-L. Fattebert, E. Y. Lau, B. J. Bennion, P. Huang, and F. C. Lightstone (2015) Large-scale First-Principles molecular dynamics simulations with electrostatic embedding: application to acetylcholinesterase catalysis. J. Chem. Theory Comput., 11, 5688–5695.
B. J. Bennion, S. G. Essiz, E. Y. Lau, J.-L. Fattebert, A. Emigh, F. C. Lightstone (2014) A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations. PLoS ONE, 10(4): e0121092.
X. Zhang, H. Péréz-Sánchez, and F. C. Lightstone. (2015) Molecular Dynamics Simulations of Ligand Recognition Upon Binding Antithrombin: A MM/GBSA Approach. Bioinformatics and Biomedical Engineering, 9044, 584-593.
M. X. LaBute, X. Zhang, J. Lenderman, B. J. Bennion, S. E. Wong, F. C. Lightstone (2014) Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines. PLoS ONE, 9(9): e106298.
T. S. Carpenter, D. A. Kirshner, E. Y. Lau, S. E. Wong, J. P. Nilmeier, and F. C. Lightstone (2014) A Method to Predict Blood-Brain Barrier Permeability of Drug-like Compounds Using Molecular Dynamics Simulations. Biophys. J., 107(3), 630-641.
C. Zhao, S. H. Hwang, B. A. Buchholz , T. S. Carpenter, F. C. Lightstone, J. Yang, B. D. Hammock, J. E. Casida (2014) The GABAA Receptor Target of Tetramethylenedisulfotetramine. Proc. Natl. Acad. Sci. USA, 111(23), 8607-8612.
Y. Yang, S. E. Wong and F. C. Lightstone (2014) Understanding a Substrate’s Product Regioselectivity in a Family of Enzymes: A Case Study of Acetaminophen Binding in Cytochrome P450s. PLoS ONE, 9(2): e87058.
H. J. Kulik, S. E. Wong, S. E. Baker, C. A. Valdez, J. H. Satcher, R. D. Aines, and F. C. Lightstone (2014) Developing an approach for first-principles catalyst design: application to carbon capture catalysis. Acta Crystallographica, C70, 123-131.
X. Zhang, S. E. Wong, F. C. Lightstone (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. J. Chem. Inf. Model., 54(1) 324-337.
L. W. Tari, X. Li, M. Trzoss, D. C. Bensen, Z. Chen, T. Lam, J. Zhang, S. J. Lee, G. Hough, D. Phillipson, S. Akers-Rodriguez, M. L. Cunningham, B. P. Kwan, K. J. Nelson, A. Castellano, J. B. Locke, V. Brown-Driver, T. M. Murphy, V. S. Ong, C. M. Pillar, D. L. Shinabarger, J. Nix, F. C. Lightstone, S. E. Wong, T. B. Nguyen, K. J. Shaw, J. Finn (2013) Tricyclic GyrB/ParE (TriBE) Inhibitors: A New Class of Broad-Spectrum Dual-Targeting Antibacterial Agents. PLoS ONE, 8(12): e84409.
L. Koziol, N. Kumar, S. E. Wong, F. C. Lightstone (2013) Molecular Recognition of Aromatic Rings by Flavin: Electrostatics and Dispersion Determine Ring Positioning Above Isoalloxazine. J. Phys. Chem. A, 117, 12946-12952.
A. Navid, D. M. Ng, B. J. Stewart, S. E. Wong, and F. C. Lightstone (2013) Quantitative In Silico Analysis of Transient Metabolism of Acetaminophen and Associated Causes of Hepatotoxicity in Humans. In Silico Pharmacology, 1, 14.
T. S. Carpenter, E. Y. Lau, and F. C. Lightstone (2013) Identification of a Possible Secondary Picrotoxin-Binding Site on the GABAA-Receptor. Chemical Research in Toxicology, 26, 1444-1454.
B. J. Bennion, E. Y. Lau, J.-L. Fattebert, P. Huang, E. Schwegler, W. Corning, F. C. Lightstone (2013) Modeling the Binding of CWAs to AChE and BuChE. Military Medical Science Letters, vol. 82(3), p. 102-114.
E. Y. Lau, S. E. Wong, S. E. Baker, J. P. Bearinger, L. Koziol, C. A. Valdez, J. H. Satcher Jr, R. D. Aines and F. C. Lightstone (2013) Comparison and Analysis of Zinc and Cobalt-based Systems as Catalytic Entities for the Hydration of Carbon Dioxide. PLoS ONE, 8(6): e66187.
D. A. Kirshner, J. P. Nilmeier, and F. C. Lightstone (2013) Catalytic Site Identification – A Web Server to Identify Catalytic Site Structural Matches Throughout PDB. Nucleic Acids Research, 41, W256-W265
J. P. Nilmeier, D. A. Kirshner, S. E. Wong, and F. C. Lightstone (2013) Rapid Catalytic Template Searching as an Enzyme Function Prediction Procedure. PLoS ONE, 8(5), e62535.
X. Zhang, S. E. Wong, F. C. Lightstone (2013) Message Passing Interface and Multithreading Hybrid for Parallel Molecular Docking of Large Databases on Petascale High Performance Computing Machines. J. Comput. Chem., 34, 915-927.
L. Koziol, S. G. Essiz, S. E. Wong, E. Y. Lau, C. A. Valdez, J. H. Satcher, Jr., R. D. Aines, F. C. Lightstone (2013) Computational Analysis of a Zn-bound Tris(imidazolyl) Calixarene Aqua Complex: Toward Incorporating Second-coordination Sphere Effects into Carbonic Anhydrase Biomimetics. J. Chem. Theory. Comput., 9, 1320–1327.
Y. Yang, F. C. Lightstone, S. E. Wong (2013) Solvents in Structure-Based in Drug Discovery. Expert Opinion On Drug Discovery, 8, 277-287.
M. Trzoss, D. C. Bensen, X. Li, Z. Chen, T. Lam, J. Zhang, C. J. Creighton, M. L. Cunningham, B. Kwan, M. Stidham, K. Nelson, V. Brown-Driver, A. Castellano, K. J. Shaw, F. C. Lightstone, S. E. Wong, T. B. Nguyen, J. Finn, L. W. Tari (2013) Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE), Part II: Development of inhibitors with broad spectrum, Gram-negative antibacterial activity. Bioorg. Med. Chem. Lett., 23, 1537-1543.L.
W. Tari, M. Trzoss, D. C. Bensen, X. Li, Z. Chen, T. Lam, J. Zhang, C. J. Creighton, M. L. Cunningham, B. Kwan, M. Stidham, K. J. Shaw, F. C. Lightstone, S. E. Wong, T. B. Nguyen, J. Nix, J. Finn (2013) Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. Bioorg. Med. Chem. Lett., 23, 1529-1536.
W. H. Benner, G. S. Lewis, S. V. Hering, B. Segelke, M. Corzett, J. E. Evans and F. C. Lightstone (2012) Re-Electrospraying Splash-Landed Proteins and Nanoparticles. Analytical Chemistry, 84, 2498-2504.