Yue Yang

Contact information

Lawrence Livermore National Laboratory
7000 East Avenue, L-367
Livermore, CA 94550
email: yang30@llnl.gov
phone: 925 423 6698








Implementation of molecular modeling and simulation on the investigation of cytochrome P450 xenobiotic metabolism, hERG channel cardiotoxicity, carbonic anhydrase mimic catalysts design, novel antibiotics discovery & optimization, and enzyme (phophoenolpyruvate carboxykinase) engineering.


  1. Kelsey, R. A., Miller, D. A., Parkin, S. R., Liu, K., Remilas, J. E., Yang, Y., Lightstone, F. C., Liu, K., Lippert, C. A., Odom, S. A., (2016) Carbonic anhydrase mimics for enhanced CO2 absorption in an amine-based capture solvent. Dalton Transactions 45, 324-333.
  2. Pan, L. L., Yang, Y., Merz, K. M., (2014). "Origin of Product Selectivity in a Prenyl Transfer Reaction from the Same Intermediate: Exploration of Multiple FtmPT1-Catalyzed Prenyl Transfer Pathways." Biochemistry 53(38): 6126-6138.
  3. Yang, Y., Wong, S. E., Lightstone, F. C. (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.
  4. Yang, Y., Wong, S. E., Lightstone, F. C. (2013), Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap. Expert Opin. Drug Discovery, 8, 277-287.
  5. Yang, Y., Wang, B., Ucisik, M. N., Cui, G., Fierke, C. A., Merz, K. M. (2012), Insights into the Mechanistic Dichotomy of the Protein Farnesyltransferase Peptide Substrates CVIM and CVLS. J. Am. Chem. Soc., 134, 820-823.
  6. Yang, Y., Miao, Y., Wang, B., Cui, G., A., Merz, K. M. (2012), Catalytic mechanism of aromatic prenylation by NphB. Biochemistry 51, 2606-2618.
  7. Yang, Y., Chakravorty, D. K., and Merz, K. M. (2010) Finding a needle in the haystack: Computational modeling of Mg2+ binding in the active site of protein farnesyltransferase, Biochemistry 49, 9658-9666.
  8. Peters, M. B., Yang, Y., Wang, B., Fusti-Molnar, L., Weaver, M. N., and Merz, K. M. (2010) Structural survey of zinc-containing proteins and development of the zinc amber force field (ZAFF), J. Chem. Theory Comput. 6, 2935-2947.
  9. Weaver, M. N., Yang, Y. and Merz, K. M. (2009) Assessment of the ccsd and ccsd(t) coupled-cluster methods in calculating heats of formation for Zn complexes, J. Phys. Chem. A. 113, 10081-10088.
  10. Yang, Y., Weaver, M. N., and Merz, K. M. (2009) Assessment of the "6-31+g**+lanl2dz" Mixed basis set coupled with density functional theory methods and the effective core potential: Prediction of heats of formation and ionization potentials for first-row-transition-metal complexes, J. Phys. Chem. A. 113, 9843-9851
  11. Yang, Y., Zhang, D., Wu, L. Z., Chen, B., Zhang, L. P., and Tung, C. H. (2004) Photosensitized oxidative deprotection of oximes to their corresponding carbonyl compounds by platinum(ii) terpyridyl acetylide complex, J. Org. Chem. 69, 4788-4791.