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Contact information |
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Education/Experience
Ph.D., Computational Chemistry, Michigan State University, East Lansing, MI, 2014-2020
MS, Inorganic Chemistry, State Key Laboratory, Xiamen University, Xiamen, China, 2011-2014
BS, Chemistry, Xiamen University, Xiamen, China, 2007-2011
Research
I am a computational chemist experienced in molecular modeling, molecular dynamics simulations, scoring function development, and structural-based drug design. I am interested in the development and application of novel computational models and tools to accelerate drug discovery. I am also interested in combining machine learning methods with force-field potential functions to solve drug discovery-related problems.
Publications
Pei, J., Song, L. F. & Merz, K. M. FFENCODER-PL : Pair Wise Energy Descriptors For Protein-ligand Pose Selection. Journal of Chemical Theory and Computation. 2021, 17(10), 6647-6657.
Pei, J., Song, L. F. & Merz, K. M. Pair Potentials as Machine Learning Features. Journal of Chemical Theory and Computation. 2020, 16(8), 5385-5400.
Tanemura, K., Pei, J., & Merz, K. M. Refinement of pairwise potentials via logistic regression to score protein-protein interactions. Proteins: Structure, Function, and Bioinformatics 2020, 88(12), 1559-1568.
Pei, J., Zheng, Z., Kim, H., Song, L. F., Walworth, S., Merz, M. R., & Merz, K. M. Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy Detection. J. Chem. Inf. Model. 2019, 59(7), 3305-3315.
Pei, J., Zheng, Z., & Merz, K. M. Random Forest Refinement of Knowledge-based Scoring Function KECSA2 for Protein Structure Selection. J. Chem. Inf. Model. 2019, 59, 1919-1929.
Zheng, Z., Pei, J., Bansal, N., Liu, H., Song, L. F., & Merz, K. M. Generation of Pairwise Potentials Using Multi-Dimensional Data Mining. Journal of Chemical Theory and Computation. 2018, 14, 5045-5067
Bansal, N., Zheng, Z., Song, L. F., Pei, J., & Merz, K. M. The Role of Active Site Flap in Streptavidin/Biotin Complex Formation. Journal of the American Chemical Society, 2018, 140(16), 5434-5446.
Du, G., Pei, J., Jiang, Z., Chen, Q., Cao, Z., Kuang, Q., Xie, Z., & Zheng, L. Origin of symmetry breaking in the seed-mediated growth of bi-metal nano-heterostructures. Science Bulletin, 2018, 63(14), 892–899.
Ouyang, J., Pei, J., Kuang, Q., Xie, Z., & Zheng, L. Supersaturation-controlled shaped evolution of alpha-Fe2O3 nanocrystals and their facet-dependent catalytic and sensing properties. ACS Applied Materials and Interfaces, 2014, 6(15), 12505-12514.