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Xiaolin Cheng
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Xiaolin Cheng

Senior R&D Staff, Computer Science and Mathematics Division, ORNL

Joint Faculty Associate Professor, BCMB Department, University of Tennessee

Adjunct Associate Professor, GST Program, University of Tennessee

1 Bethel Valley Rd
P.O. Box 2008, MS6309
Oak Ridge National Laboratory

Oak Ridge , TN 37831
Work: (865) 576-0850


  1. Ph.D. The Stony Brook University, 2004
  2. M.S. Shanghai Institute of Organic Chemistry, China, 1999
  3. B.S. Nanjing University, China, 1996


Dr. Xiaolin Cheng is a staff scientist at the Center for Molecular Biophysics of the Oak Ridge National Laboratory. He is also a joint faculty associate professor in the Department of  Biochemistry & Cellular and Molecular Biology at the University of Tennessee, Knoxville. Xiaolin received his B.S. from Nanjing University, China, and his Ph.D. in Computational Chemistry from the Stony Brook University, where he worked with Prof. Carlos Simmerling on development and application of enhanced sampling approaches to biomolecular simulations. He subsequently joined Prof. J. Andrew McCammon's group at University of California, San Diego as a postdoctoral research associate, mainly working on nicotinic acetylcholine receptor simulation, and methodological development for fast and scalable continuum electrostatic calculation. Xiaolin moved to ORNL in early 2008.


Research Interest:

    • Lateral organization and cross-layer coupling in complex biomembranes
    • Large-scale simulations of lignocellulosic biomass and cellulose degrading enzymes
    • structure, dynamics and function of human acetylcholinesterase (hAChE) and nicotinic acetylcholine receptor (nAChR)
    • Fast and scalable electrostatic calculation in Brownian and molecular dynamics (BD and MD) simulations
    • Multiscale simulations of macromolecular and cellular processes
    • Enhanced sampling methods on emerging extreme-scale capability computers


    Selected Publications:

    • Hu X, Hong L, Smith MD, Neusius T, Cheng X and Smith JC. The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time. Nature Phys., 2015,    doi:10.1038/nphys3553 (News and Views: Protein physics: Forever ageing, Nature Phys. (2015), doi:10.1038/nphys3553)
    • Smith MD, Mostofian B, Cheng X, Petridis L, Cai CM, Wyman CE and Smith JC. Cosolvent pretreatment in cellulosic biofuel production: effect of tetrahydrofuran-water on lignin structure and dynamics. Green Chem., 2015, Advance Article DOI: 10.1039/C5GC01952D
    • Nickels J, Cheng X, Mostofian B, Stanley C, Lindner B, Heberle F, Perticaroli S, Feygenson M, Egami T, Standaert R, Smith J, Myles D, Ohl M and Katsaras J. Mechanical properties of nanoscopic lipid domains reveal a mechanism for lipid raft formation. J Am Chem Soc, 2015, DOI: 10.1021/jacs.5b08894
    • Nickels J, Smith JC and Cheng X*. Lateral Organization, Bilayer Asymmetry, and Inter-Leaflet Coupling of Biological Membranes. Chem Phys Lipids 2015, pii: S0009-3084(15)30017-7
    • Lv C, Aitchison E, Wu D, Zheng L, Cheng X, Yang W. Comparative Exploration of Hydrogen Sulfide and Water Trans-Membrane Free Energy Surfaces via Orthogonal Space Tempering Free Energy Sampling. J Comput Chem 2015 doi: 10.1002/jcc.23982
    • Khadka N, Cheng X, Ho CS, Katsaras J and Pan J*. Interactions of the anticancer drug tamoxifen with lipid membranes. Biophys J 2015, 108(10):2492-501
    • Chen Q, Luan Z, Cheng X*, Xu J*. Molecular dynamics investigation of the substrate binding mechanism in carboxylesterase. Biochemistry. 2015, 54(9):1841-8
    • Harris B, Cheng X and Frymier P. All-Atom Molecular Dynamics Simulation of a Photosystem I/Detergent Complex. J Phys Chem B. 2014, 118(40):11633-45
    • Mostofian B, Cheng X, Smith JC. Replica-Exchange Molecular Dynamics Simulations of Cellulose Solvated in Water and in the Ionic Liquid 1-Butyl-3-Methylimidazolium Chloride. J Phys Chem B. 2014, 118(38):11037-49
    • Srinivas G, Cheng X and Smith JC. A coarse grain model for natural cellulose fibrils in explicit water. J Phys Chem B, 2014, 118(11):3026-34
    • Pan J, Cheng X, Monticelli L, Heberle FA, Kučerka N, Tieleman P, Katsaras J. The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations. Soft Matter. 2014, 10(21):3716-25 (Cover) Highlighted on the Soft Matter blog ( and selected as 2014 Soft Matter Hot papers
    • Alekozai E, GhattyVenkataKrishna P, Crowley M, Uberbacher E, Smith JC and Cheng X*. Simulation Analysis of the Cellulase Cel7A Carbohydrate Binding Module on the Surface of the Cellulose Iβ. Cellulose, 2014, 21(2), 951-971
    • Mostofian B, Smith JC and Cheng X*. Simulation of a Cellulose Fiber in Ionic Liquid Suggests a Synergistic Approach to Dissolution. Cellulose, 2014, 21(2), 983-997
    • Chen Q, Buolamwini JK, Smith JC, Li A, Xu Q, Cheng X*, Wei D. Impact of resistance mutations on inhibitor binding to HIV-1 integrase. J Chem Inf Model. 2013, 53(12):3297-307
    • Ghattyvenkatakrishna P, Uberbacher E, Cheng X. Effect of the amyloid β hairpin's structure on the handedness of helices formed by its aggregates. FEBS Lett, 2013, 587(16):2649-55 (Cover Article)
    • GhattyVenkataKrishna P, Alekozai E, Beckham G, Crowley M, Uberbacher E*, and Cheng X*. Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity. Biophys J. 2013, 104(4), 904-912
    • Hong L, Cheng X, Glass D and Smith JC. Surface hydration amplifies single-well protein atom diffusion propagating into the macromolecular core. Phys. Rev. Lett. 2012, 108, 238102
    • Glass D, Moritsugu K, Cheng X and Smith JC. REACH coarse-grained simulation of a cellulose fiber. Biomacromolecules, 2012, 13 (9), 2634-2644
    • Wang H, Cheng X and Sine SM. Intra-membrane proton binding site linked to activation of a bacterial pentameric ion channel. J Biol Chem, 2012, 287(9):6482-9
    • Srinivas G, Cheng X and Smith JC. A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils. J Chem Theory and Comput, 2011, 7, 2539
    • Xu Z*, Cheng X*, Yang H. Treecode-based generalized Born method. J Chem Phys. 2011, 134(6):064107
    • Fritsch S, Ivanov I, Wang H, Cheng X*. Ion Selectivity Mechanism in A Bacterial Pentameric Ligand-Gated Ion Channel Biophysical J., 2011, 100(2), 390-398
    • Lu B*, Cheng X*, Huang J, McCammon JA. AFMPB: An Adaptive Fast Multipole Poisson-Boltzmann Solver for Calculating Electrostatics in Biomolecular Systems. Comput Phys Commun. 2010, 181(6):1150-1160 (Highlighted in Faculty of 1000 Biology)
    • Cheng Y, Cheng X, Radic Z, and McCammon JA. Acetylcholinesterase: Mechanisms of covalent inhibition of wild-type and H447I mutant determined by computational analyses. J. Am. Chem. Soc.  2007, 129, 6562-6570
    • Lu B*, Cheng X*, Huang J and McCammon JA. An order N algorithm for computation of electrostatic interactions in biomolecular systems. Proc Natl Acad Sci USA 2006, 103, 19314
    • Cheng X*, Wang HL, Grant B, Sine SM and McCammon JA. Targeted molecular dynamics study of C-loop closure and channel gating in nicotinic receptors. PLoS Comp. Biol. 2006, 2(9): e134
    • Cheng X*, Lu B, Grant B, Law R and McCammon JA. Channel opening motion of a7 nicotinic acetylcholine receptor as suggested by normal mode analysis.  J. Mol. Biol. 2006, 355, 310-24.
    • Cheng X, Cui G, Hornak V and Simmerling C. A modified replica exchange method for local structure refinement simulations.  J. Phys. Chem. B 2005, 109, 8220-8230