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.
- Mostofian B , Johnson QR , Smith JC , Cheng X . Carotenoids promote lateral packing and condensation of lipid membranes. Phys Chem Chem Phys. 2020 Jun 7;22(21):12281-12293.
- Ren Y, Tan Q, Heath K, Wu S, Wilson JR, Ren J, Shriwas P, Yuan C, Ngoc Ninh T, Chai HB, Chen X, Soejarto DD, Johnson ME, Cheng X, Burdette JE, Kinghorn AD. Cytotoxic and non-cytotoxic cardiac glycosides isolated from the combined flowers, leaves, and twigs of Streblus asper. Bioorg Med Chem. 2020 Feb 15;28(4):115301.
- Martinez MP, Cheng X, Joseph A, Al-Saleem J, Panfil AR, Palettas M, Dirksen WP, Ratner L, Green PL. HTLV-1 CTCF-binding site is dispensable for in vitro immortalization and persistent infection in vivo. Retrovirology. 2019 Dec 21;16(1):44.
- 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 May 15;26(9):2251-2261.
- 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.
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