Xiaolin Cheng

photo of Xiaolin Cheng

Xiaolin Cheng, PhD

Associate Professor
Unit / Department / Division
Medicinal Chemistry and Pharmacognosy
642 Riffe Building
Email Address
Phone Number

Professional Interests

Professional Interests

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.

Journal Articles

  • 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.