Dr. Cheng’s laboratory aims to develop an interdisciplinary research program centered on Computer Aided Drug Design and Discovery. Closely collaborating with experimental chemists and biologists, our group utilizes a myriad of computational modeling & simulation, and data analytics techniques to understand molecular basis of drug action and to rationally design new drug molecules. Our group also has long-standing interests in: a) developing and applying multiscale computational techniques to investigate the structure, dynamics and function of complex biomolecular (and cellular ) systems; and b) bridge large-scale molecular simulation with systems biology (cellular metabolism and signaling networks) towards a new drug discovery paradigm.
- Sommer M, Sutter M, Gupta S, Kirst H, Turmo A, Lechno-Yossef S, Burton RL, Saechao C, Sloan NB, Cheng X, Chan LG, Petzold CJ, Fuentes-Cabrera M, Ralston CY, Kerfeld CA. Heterohexamers Formed by CcmK3 and CcmK4 Increase the Complexity of Beta Carboxysome Shells. Plant Physiol. 2018 Nov 02.
- Chen Q, Yu HL, Cheng X, Xu JH. Structural investigation of the enantioselectivity and thermostability mechanisms of esterase RhEst1. J Mol Graph Model. 2018 Oct;85:182-189.
- Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA. Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans. Bioorg Med Chem. 2018 05 15;26(9):2251-2261.
- Li Z, Zhang Y, Chan C, Zhi C, Cheng X, Fan J. Temperature-Dependent Lipid Extraction from Membranes by Boron Nitride Nanosheets. ACS Nano. 2018 Mar 27;12(3):2764-2772.