Publications
Access to my google scholar

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PMF study on Host-Guest systems

[1] Song, L. F., Bansal, N., Zheng, Z., & Merz, K. M. (2018). Detailed potential of mean force studies on host–guest systems from the SAMPL6 challenge. Journal of computer-aided molecular design, 1-14. 

QM/MM study on enzyme catalytic mechanism

[1] Pan, L. L., Song, L. F., Miao, Y., Yang, Y., & Merz Jr, K. M. (2017). Mechanism of Formation of the Nonstandard Product in the Prenyltransferase Reaction of the G115T Mutant of FtmPT1: A Case of Reaction Dynamics Calling the Shots?. Biochemistry, 56(24), 2995-3007. 

Metal ion force field development

[1] Li, P., Song, L. F., & Merz Jr, K. M. (2015). Systematic parameterization of monovalent ions employing the nonbonded model. Journal of chemical theory and computation, 11(4), 1645-1657. 
[2] Li, P., Song, L. F., & Merz Jr, K. M. (2014). Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water. The Journal of Physical Chemistry B, 119(3), 883-895.

FEP study on Protein-Ligand systems

[1] Song, L. F., Lee, T. S., Zhu, C., York, D. M., & Merz, K. M. (2019). Using AMBER18 for Relative Free Energy Calculations. Journal of Chemical Information and Modeling.

PMF study on protein loop motion

[1] Bansal, N., Zheng, Z., Song, L. F., Pei, J., & Merz Jr, K. M. (2018). The Role of the Active Site Flap in Streptavidin/Biotin Complex Formation. Journal of the American Chemical Society, 140(16), 5434-5446. 

Other collaborations:

​1) Machine learning

[1] Pei, J., Zheng, Z., Kim, H., Song, L. F., Walworth, S., Merz, M. R., & Merz, K. M. (2019). Random Forest refinement of pairwise potentials for protein-ligand decoy detection. Journal of Chemical Information and Modeling.

2) Data mining

[1] Zheng, Z., Pei, J., Bansal, N., Liu, H., Song, L. F., & Merz, K. M. (2018). Generation of Pairwise Potentials Using Multi-Dimensional Data Mining. Journal of Chemical Theory and Computation.

3) Fuel cell catalyst synthetic (Undergraduate work) 

[1] Wang, Y. C., Lai, Y. J., Song, L., Zhou, Z. Y., Liu, J. G., Wang, Q., ... & Rauf, M. (2015). S‐Doping of an Fe/N/C ORR Catalyst for Polymer Electrolyte Membrane Fuel Cells with High Power Density. Angewandte Chemie, 127(34), 10045-10048.
[2] Wang, Q., Zhou, Z.Y., Lai, Y.J., You, Y., Liu, J.G., Wu, X.L., Terefe, E., Chen, C., Song, L., Rauf, M. and Tian, N., 2014. Phenylenediamine-based FeN x/C catalyst with high activity for oxygen reduction in acid medium and its active-site probing. Journal of the American chemical Society, 136(31), pp.10882-10885.