B. X. Tian, C. D. Poulter, and M. P. Jacobson. “Defining the Product Chemical Space of Monoterpenoid Synthases”, PLoS Computational Biology, 12 (2016) e1005053. PMC4982680
Tag Archives: QM
138.
J.-Y. Chow, B.-X. Tian, G. Ramamoorthy, B. S. Hillerich, R. D. Seidel, S. C. Almo, M. P. Jacobson, and C. D. Poulter. “Computational-guided discovery and characterization of a sesquiterpene synthase from Streptomyces clavuligerus”, PNAS 112 (2015) 5661-5666. PMC4426440
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S. Krishnan, R. M. Miller, B. Tian, I. M. Serafimova, R. D. Mullins, M. P. Jacobson, and J. Taunton. “Reversibility by design: activated acrylonitriles for cysteine targeting applications”, JACS, 136 (2014) 12624-12630. PMC4160273
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B. Tian, F. Wallrapp, C. Kalyanaraman, S. Zhao, L. A. Eriksson, and M. P. Jacobson. “Predicting Enzyme-Substrate Specificity with QM/MM Methods: A Case Study of the Stereo-specificity of D-glucarate Dehydratase”. Biochemistry, 52 (2013) 5511-5513. Online PMC3964877
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V. Guallar, M. P. Jacobson, A. McDermott, and R. A. Friesner. “Computational Modeling of the Catalytic Reaction in Triose Phosphate Isomerase”, Journal of Molecular Biology, 337 (2004) 227–239.