Brian Bennion

Contact information

Lawrence Livermore National Laboratory
7000 East Avenue, L-372
Livermore, CA 94550
phone: 925 422 5722


Utah State University, Logan, UT, Chemistry, B.S., 1996
Univ. of Washington, Seattle, WA, Medicinal Chemistry, Ph.D., 2003
Lawrence Livermore National Laboratory, Chemistry, Postdoc, 2003-2006


My principal research interests are in small molecule-protein interactions and cheminformatics for the discovery of cancer therapeutics and chemical warfare countermeasures. 


Fredrik Ekstrom, Sweden
Sebnem Gokhan, Turkey
Kamil Kuca, Czech Republic
Linn Cadeiux, Institute of Chemical Defense, Maryland, USA
Janice Chambers, Mississippi State, Mississippi, USA
Kit Lam, University of California Davis Cancer Center, California, USA



  1. M. A Malfatti, H. A. Enright, N. A. Be, E. A. Kuhn, S. Hok, M. W. NcNerney, V. Lao, T. H. Nguyen, F. C. Lightstone, T. S. Carpenter, B. J. Bennion, C. A. Valdez (2017) The biodistribution and pharmacokinetics of the oxime acetylcholinesterase reactivator RS194B in guinea pigs Chemico-Biological Interactions 277, 159-167.
  2. Brian J. Bennion, Nicholas A. Be, Margaret Windy McNerney, Victoria Lao, Emma M. Carlson, Carlos A. Valdez, Michael A. Malfatti, Heather A. Enright, Tuan H Nguyen, Felice C Lightstone, and Timothy 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
  3. Teodorico C. Ramalho, Alexandre A. de Castro, Daniela R. Silva, Maria Cristina Silva, Tanos C. C. Franca, Brian J. Bennion and Kamil Kuca
     (2016) Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches toward Remediation Technologies of Warfare Agents and Pesticides Current Medicinal Chemistry 23, 1041-1061.
  4. Bennion BJ, Essiz SG, Lau EY, Fattebert J-L, Emigh A, Lightstone FC. (2015) A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations. PLoS One. 10 (4):e0121092.
  5. Fattebert J-L, Lau EY, Bennion BJ, Huang P, Lightstone FC. (2015) Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis. Journal of Chemical Theory and Computation. 11 (12):5688-95.
  6. Hau-Riege SP, Bennion BJ. (2015) Reproducible radiation-damage processes in proteins irradiated by intense x-ray pulses. Phys Rev E. 91 (2).
  7. LaBute MX, Zhang X, Lenderman J, Bennion BJ, Wong SE, Lightstone FC. (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.
  8. Sepsova V., Karasova J., Zemek F., Bennion B.J.,  Kuca K. (2013) Oximes: Inhibitors of Human Acetylcholinesterase. International Journal of Molecular Sciences 14 (8), 16882-900.
  9. Bennion, B. J., Lau, E. Y., Corning, W., Huang, P., Schwegler, E., Lightstone, F. C., (2013) Modeling the Binding of CWAs to AChE and BuChE. Military Medical Science Letters 82 (3), 102-114.
  10. Sepsova V., Karasova J., Zemek F., Bennion B.J.,  Kuca K. (2011) Oximes as Inhibitors of Acetylcholinesterase–A Structure-Activity Relationship (SAR) Study. Military Medical Science Letters 80 (4), 178-186.
  11. Fattebert, J. –L, Law, R. J., Bennion, B., Lau, E. Y., Schwegler, E., Lightstone, F. C. (2009) Quantitative Assessment of Electrostatic Embedding in Density Functional Theory Calculations of Biomolecular Systems.  Journal of Chemical Theory and Computation 5, 2257-2264.
  12. Beck DAC, Bennion BJ, Alonso DOV, Daggett V (2007) Simulations of macromolecules in protective and denaturing osmolytes: Properties of mixed solvent systems and their effects on water and protein structure and dynamics. Osmosensing and osmosignalling Methods in Enzymology 428, 373-397.
  13. Rutherford K, Bennion BJ, Parson WW, Daggett V (2006) The 108M polymorph of human catechol o-methyltransferase is prone to deformation at physiological temperatures. Biochemistry 45 (7): 2178-2188.
  14. Bennion BJ, Cosman M, Lightstone FC, Knize MG, Montgomery JL, Bennett LM, Felton JS, Kulp KS. (2005) PhIP carcinogenicity in breast cancer: Computational and experimental evidence for competitive interactions with human estrogen receptor. Chemical Research in Toxicology 18 (10), 1528-1536.
  15. Bennion BJ, Demarco M, Daggett V. (2004) Preventing misfolding of the prion protein by trimethylamine N-oxide. Biochemistry, 43, 12955-12963.
  16. Bennion BJ, Daggett V. (2004) Counteraction of urea-induced protein denaturation by TMAO: A chemical chaperone at atomic resolution. PNAS, 101, 6433-6438.
  17. Bennion BJ, Daggett V. (2003) The Molecular basis for the chemical denaturation of proteins by urea. PNAS, 100, 5142-5147.
  18. Day R, Bennion BJ, Ham S, and Daggett V. (2002) Increasing temperature accelerates protein unfolding without changing the pathway of unfolding. J. Mol. Biol., 322, 189-203.
  19. Zou Q, Bennion BJ, Daggett V, and Murphy KP. (2002) The Molecular Mechanism of Stabilization by TMAO and its Ability to Counteract the Effects of Urea. J. Am. Chem. Soc. 124, 1192-1202.
  20. Bennion BJ, Daggett V. (2002) Protein conformation and diagnostic tests: the prion protein.Clin. Chem., 48, 2105-2114.
  21. Li B, Alonso DOV, Bennion BJ, and Daggett V. (2001) Hydrophobic Hydration is an Important Source of Elasticity in Elastin-Based Biopolymers.  J. Am. Chem. Soc 123, 11991-11998.
  22. Baburina I., Li H. J., Bennion B., Furey W., Jordan F. (1998) Interdomain information transfer during substrate activation of yeast pyruvate decarboxylase: The interaction-between cysteine 221 and histidine 92. Biochemistry 37 (5) 1235-1244.