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Fundamental and Computational Sciences Directorate

Staff information

Andrew Lipton

Environmental Dynamics & Simulations
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-98
Richland, WA 99352

PNNL Publications


  • Weaver JL, CZ Soderquist, NM Washton, AS Lipton, PL Gassman, WW Lukens, AA Kruger, N Wall, and JS Mccloy. 2017. "Chemical Trends in Solid Alkali Pertechnetates." Inorganic Chemistry 56(5):2533-2544.  doi:10.1021/acs.inorgchem.6b02694


  • Dithmer L, AS Lipton, K Reitzel, TE Warner, D Lundberg, and UG Nielsen. 2015. "Characterization of phosphate sequestration by a lanthanum modified bentonite clay: A solid- state NMR, EXAFS and PXRD study." Environmental Science & Technology 49(7):4559-4566.  doi:10.1021/es506182s
  • Pushparaj SSC, C Forano, V Prevot, AS Lipton, G Rees, JV Hanna, and UG Nielsen. 2015. "How the method of synthesis governs the local and global structure of zinc aluminum layered double hydroxides." Journal of Physical Chemistry C 119(49):27695-27707.  doi:10.1021/acs.jpcc.5b09490
  • Vugmeyster L, D Ostrovsky, T Villafranca, J Sharp, W Xu, AS Lipton, G Hoatson, and RL Vold. 2015. "Dynamics of Hydrophobic Core Phenylalanine Residues Probed by Solid-State Deuteron NMR ." Journal of Physical Chemistry B 119(47):14892-14904.  doi:10.1021/acs.jpcb.5b09299


  • Petersen LB, AS Lipton, V Zorin, and UG Nielsen. 2014. "Local environment and composition of magnesium gallium layered double hydroxides determined from solid-state 1H and 71Ga NMR spectroscopy." Journal of Solid State Chemistry 219:242-246.  doi:10.1016/j.jssc.2014.07.023


  • Han Y, G Hou, CL Suiter, J Ahn, IJL Byeon, AS Lipton, SD Burton, I Hung, PL Gorkov, Z Gan, WW Brey, DM Rice, AM Gronenborn, and TE Polenova. 2013. "Magic Angle Spinning NMR Reveals Sequence-Dependent Structural Plasticity, Dynamics, and the Spacer Peptide 1 Conformation in HIV-1 Capsid Protein Assemblies." Journal of the American Chemical Society 135(47):17793-17803.  doi:10.1021/ja406907h
  • Kwak JH, JH Lee, SD Burton, AS Lipton, CHF Peden, and J Szanyi. 2013. "A common intermediate for N2 formation in enzymes and zeolites: side-on Cu-nitrosyl complexes." Angewandte Chemie International Edition 52(38):9985-9989.  doi:10.1002/anie.201303498
  • McCloy JS, BJ Riley, AS Lipton, CF Windisch, Jr, NM Washton, MJ Olszta, and CP Rodriguez. 2013. "Structure and Chemistry in Halide Lead-Tellurite Glasses." Journal of Physical Chemistry C 117(7):3456-3466.  doi:10.1021/jp310820t
  • Mueller KT, M Pruski, NM Washton, and AS Lipton. 2013. Science Drivers and Technical Challenges for Advanced Magnetic ResonancePNNL-22294, Pacific Northwest National Laboratory, Richland, WA. 
  • Vugmeyster L, D Ostrovsky, and AS Lipton. 2013. "Origin of Abrupt Rise in Deuteron NMR Longitudinal Relaxation Times of Protein Methyl Groups Below 90 K." Journal of Physical Chemistry B 117(20):6129-6137.  doi:10.1021/jp4021596


  • Comellas Canal G, LR Lemkau, AJ Nieuwkoop, KD Kloepper, DT Ladror, R Ebisu, WS Woods, AS Lipton, JM George, and CM Rienstra. 2011. "Structured Regions of Alpha-synuclein Fibrils Include the Early Onset Parkinson's Disease Mutation Sites." Journal of Molecular Biology 411(4):881-895.  doi:10.1016/j.jmb.2011.06.026
  • Koch R, AS Lipton, S Filipek, and VM Renugopalakrishnan. 2011. "Arginine Interactions with Anatase TiO2 (100) Surface and the Perturbation of 49Ti NMR Chemical Shifts - A DFT Investigation: Relevance to Renu-Seeram Bio Solar Cell." Journal of Molecular Modeling 17(6):1467-1472.  doi:10.1007/s00894-010-0853-y


  • Davis MC, WJ Brouwer, AS Lipton, Z Gan, and KT Mueller. 2010. "Characterization of cation environments in polycrystalline forsterite by Mg-25 MAS, MQMAS, and QCPMG NMR ." American Mineralogist 95(11-12):1601-1607.  doi:10.2138/am.2010.3403
  • Ellis PD, JA Sears, Jr, P Yang, M Dupuis, T Boron, V Pecoraro, T Stich, RD Britt, and AS Lipton. 2010. "Solid-State 55Mn NMR Spectroscopy of bis(µ-oxo)dimanganese(IV) [Mn2O2(salpn)2], a Model for the Oxygen Evolving Complex in Photosystem II." Journal of the American Chemical Society 132(47):16727-16729.  doi:10.1021/ja1054252
  • Sperling LJ, AJ Nieuwkoop, AS Lipton, DA Berthold, and CM Rienstra. 2010. "High Resolution NMR Spectroscopy of Nanocrystalline Proteins at Ultra-High Magnetic Field." Journal of Biomolecular NMR 46(2):149-155.  doi:10.1007/s10858-009-9389-9
  • Vugmeyster L, D Ostrovsky, JJ Ford, and AS Lipton. 2010. "Freezing of Dynamics of a Methyl Group in a Protein Hydrophobic Core at Cryogenic Temperatures by Deuteron NMR Spectroscopy." Journal of the American Chemical Society 132(12):4038-4039.  doi:10.1021/ja909599k
  • Vugmeyster L, D Ostrovsky, M Moses, JJ Ford, AS Lipton, G Hoatson, and RL Vold. 2010. "Comparative Dynamics of Leucine Methyl Groups in FMOC-Leucine and in a Protein Hydrophobic Core Probed by Solid-State Deuteron Nuclear Magnetic Resonance over 7-324 K Temperature Range." Journal of Physical Chemistry B 114(48):15799-15807. 


  • Lipton AS, PD Ellis, and TE Polenova. 2009. "Quadrupolar Metal Nuclides in Bioinorganic Chemistry: Solid-State NMR Studies." In Encyclopedia of Magnetic Resonance.  John Wiley & Sons, Ltd., Hoboken, NJ. 
  • Davis MC, WJ Brouwer, DJ Wesolowski, LM Anovitz, AS Lipton, and KT Mueller. 2009. "Magnesium Silicate Dissolution Investigated by 29Si MAS, 1H-29Si CP MAS, 25Mg QCPMG, and 1H-25Mg CP QCPMG NMR." Physical Chemistry Chemical Physics. PCCP 11(32):7013-7021.  doi:10.1039/b907494e
  • Lipton AS, RW Heck, WA De Jong, AR Gao, X Wu, A Roehrich, GS Harbison, and PD Ellis. 2009. "Low Temperature 65 Cu NMR Spectroscopy of the Cu+ Site in Azurin." Journal of the American Chemical Society 131(39):13992-13999.  doi:10.1021/ja901308v
  • Vugmeyster L, D Ostrovsky, JJ Ford, SD Burton, AS Lipton, G Hoatson, and RL Vold. 2009. "Probing the Dynamics of a Protein Hydrophobic Core by Deutron Solid-State Nuclear Magnetic Resonance Spectroscopy ." Journal of the American Chemical Society 131(38):13651-13658.  doi:10.1021/ja902977u


  • Lipton AS, MM Morlok, G Parkin, and PD Ellis. 2008. "67Zn Solid-State NMR Spectroscopy of {[TpBut,Me]Zn(OH2)}[HOB(C6F5)3]. The Importance of the Anion [HOB(C6F5)3]-." Inorganic Chemistry 47(12):5184-5189.  doi:10.1021/ic800009b
  • Bouchard LS, AO Sushkov, D Budker, J Ford, and AS Lipton. 2008. "Nuclear-spin relaxation of 2°7Pb in ferroelectric powders." Physical Review. A. 77(2):Art. No. 022102.  doi:10.1103/PhysRevA.77.022102
  • Bowmaker GA, JV Hanna, FE Hahn, AS Lipton, CE Oldham, BW Skelton, ME Smith, and AH White. 2008. "Structural and spectroscopic studies of some copper(I) halide tert-butyl isocyanide adducts." Journal of the Chemical Society. Dalton Transactions 2008(13):1710-1720.  doi:10.1039/b712815k
  • Cho HM, WJ Shaw, VM Parvanov, GK Schenter, AJ Karkamkar, NJ Hess, CJ Mundy, SM Kathmann, JA Sears, Jr, AS Lipton, PD Ellis, and T Autrey. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112(18):4277-4283. 
  • Lipton AS, RW Heck, M Hernick, CA Fierke, and PD Ellis. 2008. "Residue Ionization in LpxC Directly Observed by 67Zn NMR Spectroscopy." Journal of the American Chemical Society 130(38):12671-12679.  doi:10.1021/ja801776c
  • Lipton AS, RW Heck, SV Primak, DR McNeill, DM Wilson Iii, and PD Ellis. 2008. "Characterization of Mg2? Binding to the DNA Repair Protein Apurinic/Apyrimidic Endonuclease 1 via Solid-State 25Mg NMR Spectroscopy." Journal of the American Chemical Society 130(29):9332-9341.  doi:10.1021/ja0776881
  • Lipton AS, RW Heck, GR Staeheli, M Valiev, WA De Jong, and PD Ellis. 2008. "A QM/MM Approach to Interpreting Zn-67 Solid-State NMR data in Zinc Proteins." Journal of the American Chemical Society 130(19):6224-6230. 


  • Lipton AS, and PD Ellis. 2007. "Modeling the Metal Center of Cys4 Zinc Proteins." Journal of the American Chemical Society 129(29):9192-9200.  doi:10.1021/ja071430t
  • Ellis PD, and AS Lipton. 2007. "Low Temperature Solid-State NMR Spectroscopy. A Strategy for the Direct Observation of Quadrupolar Nuclides of Biological Interest." In Annual Reports on NMR Spectroscopy, vol. 60, ed. G.A. Webb, pp. 1-38.  Elsevier, New York. 


  • Bowers GM, AS Lipton, and KT Mueller. 2006. "High-field QCPMG NMR of Strontium Nuclei in Natural Minerals." Solid State Nuclear Magnetic Resonance 29(1-3):95-103. 
  • Larsen FH, IE Farnan, and AS Lipton. 2006. "Separation of 47Ti and 49Ti Solid-State NMR Lineshapes by Static QCPMG Experiments at Multiple Fields." Journal of Magnetic Resonance 178(2):228-236. 


  • Lipton AS, RW Heck, and PD Ellis. 2004. "Zinc Solid-State NMR Spectroscopy of Human Carbonic Anhydrase: Implications for the Enzymatic Mechanism." Journal of the American Chemical Society 126(14):4735-4739. 
  • Lipton AS, RW Heck, JA Sears, Jr, and PD Ellis. 2004. "Low Temperature Solid-State NMR Experiments of Half-Integer Quadrupolar Nuclides: Caveats and Data Analysis." Journal of Magnetic Resonance 168:66-74. 


  • Lipton AS, C Bergquist, G Parkin, and PD Ellis. 2003. "Solid-state Zn-67 NMR Spectroscopic Studies and ab initio Molecular Orbital Calculations on a Synthetic Analogue of Carbonic Anhydrase. ." Journal of the American Chemical Society 125(13):3768-3772. 


  • Lipton AS, MD Smith, RD Adams, and PD Ellis. 2002. "Zn-67 Solid-State and Single-Crystal NMR Spectroscopy and X-ray Crystal Structure of Zinc Formate Dihydrate." Journal of the American Chemical Society 124(3):410-414. 
  • Lipton AS, T Wright, MK Bowman, DL Reger, and PD Ellis. 2002. "Solid State 67Zn NMR Spectroscopy in Bioinorganic Chemistry. Spectra of 4-and 6-Coordinate Zinc Pyrazolylborate Complexes Obtained by Management of Proton Relaxation Rates with a Paramagnetic Dopant." Journal of the American Chemical Society .124(20):5850-5860. 


  • Lipton AS, MD Smith, RD Adams, and PD Ellis. 2001. "67Zn Solid-State and Single-Crystal NMR Spectroscopy and X-ray Crystal Structure of Zinc Formate Dihydrate." Journal of the American Chemical Society 124(3):410-414. 
  • Bowmaker GA, JV Hanna, CE Rickard, and AS Lipton. 2001. "Crystal Structures and Vibrational and Solid-State (CPMAS) NMR Spectroscopy of Some Bis(triphenylphosphine)silver(I) Sulfate, Selenate and Phosphate Systems." Journal of the Chemical Society. Dalton Transactions (2001):20-28. 
  • Lipton AS, JA Sears, Jr, and PD Ellis. 2001. "A General Strategy for the NMR Observation of Half -Integer Quadrupolar Nuclei in Dilute Environments." Journal of Magnetic Resonance 151(1):48-59. 
  • Lipton AS, GW Buchko, JA Sears, Jr, MA Kennedy, and PD Ellis. 2001. "Zn-67 Solid-State NMR Spectroscopy of the Minimal DNA Binding Domain of Human Nucleotide Excision Repair Protein XPA." Journal of the American Chemical Society 123(5):992-993. 


  • Jacobs DM, AS Lipton, NG Isern, GW Daughdrill, DF Lowry, X Gomes, and MS Wold. 1999. "Human Replication Protein A: Global Fold of the N-terminal RPA-70 Domain Reveals a Basic Cleft and Flexible C-terminal Linker." Journal of Biomolecular NMR 14(1999):321-331. 
  • Larsen FH, AS Lipton, HJ Jakobsen, NC Nielsen, and PD Ellis. 1999. "67Zn QCPMG Solid-State NMR Studies of Zinc Complexes as Models for Metalloproteins." Journal of the American Chemical Society 121(15):3783-3784. 

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