recent publications

• academic article

  • Blachly, P. G., Sandala, G. M., Giammona, D. A., Bashford, D., McCammon, J. A., Noodleman, L. Broken-symmetry DFT computations for the reaction pathway of IspH, an iron-sulfur enzyme in pathogenic bacteria Inorganic Chemistry  2015 54:6439-6461  DOI:10.1021/acs.inorgchem.5b00751  PMID:26098647  PMCID:PMC4568833
  • Blachly, P. G., Sandala, G. M., Giammona, D. A., Liu, T., Bashford, D., McCammon, J. A., Noodleman, L. Use of broken-symmetry density functional theory to characterize the isph oxidized state: implications for isph mechanism and inhibition Journal of Chemical Theory and Computation  2014 10:3871-3884  DOI:10.1021/ct5005214  PMID:25221444  PMCID:PMC4159220
  • Perryman, A. L., Forli, S., Morris, G. M., Burt, C., Cheng, Y. H., Palmer, M. J., Whitby, K., McCammon, J. A., Phillips, C., Olson, A. J. A dynamic model of HIV integrase inhibition and drug resistance Journal of Molecular Biology  2010 397:600-615  DOI:10.1016/j.jmb.2010.01.033  PMID:20096702  PMCID:PMC2846753
  • Tainer, J. A., McCammon, J. A., Ivanov, I. Recognition of the ring-opened state of proliferating cell nuclear antigen by replication factor c promotes eukaryotic clamp-loading Journal of the American Chemical Society  2010 132:7372-7378  DOI:10.1021/ja100365x  PMID:20455582  PMCID:PMC2876781
  • Cervantes, C. F., Markwick, P. R. L., Sue, S. C., McCammon, J. A., Dyson, H. J., Komives, E. A. Functional dynamics of the folded ankyrin repeats of i kappa b alpha revealed by nuclear magnetic resonance Biochemistry  2009 48:8023-8031  DOI:10.1021/bi900712r  PMID:19591507  PMCID:PMC2728578
  • Amaro, R. E., Minh, D. D. L., Cheng, L. S., Lindstrom, W. M., Olson, A. J., Lin, J. H., Li, W. W., McCammon, J. A. Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design Journal of the American Chemical Society  2007 129:7764-7765  DOI:10.1021/ja0723535  PMID:17539643
  • Ivanov, I., Tainer, J. A., McCammon, J. A. Unraveling the three-metal-ion catalytic mechanism of the DNA repair enzyme endonuclease iv Proceedings of the National Academy of Sciences of the United States of America  2007 104:1465-1470  DOI:10.1073/pnas.0603468104  PMID:17242363  PMCID:PMC1780068
  • Ivanov, I., Chapados, B. R., McCammon, J. A., Tainer, J. A. Proliferating cell nuclear antigen loaded onto double-stranded DNA: Dynamics, minor groove interactions and functional implications Nucleic Acids Research  2006 34:6023-6033  DOI:10.1093/nar/gkl744  PMID:17071716  PMCID:PMC1635319
  • Gao, F., Bren, N., Burghardt, T. P., Hansen, S., Henchman, R. H., Taylor, P., McCammon, J. A., Sine, S. M. Agonist-mediated conformational changes in acetylcholine-binding protein revealed by simulation and intrinsic tryptophan fluorescence Journal of Biological Chemistry  2005 280:8443-8451  DOI:10.1074/jbc.M412389200  PMID:15591050
  • Wriggers, W., Milligan, R. A., McCammon, J. A. Situs: A package for docking crystal structures into low-resolution maps from electron microscopy Journal of Structural Biology  1999 125:185-195  DOI:10.1006/jsbi.1998.4080  PMID:10222274
  • Wriggers, W., Milligan, R. A., Schulten, K., McCammon, J. A. Self-organizing neural networks bridge the biomolecular resolution gap Journal of Molecular Biology  1998 284:1247-1254  DOI:10.1006/jmbi.1998.2232  PMID:9878345