Cover Pages
The members of the Theoretical and Computational Biophysics Group, an NIH Resource for Macromolecular Modeling and Bioinformatics, have produced numerous images using our locally developed software. The images have appeared in a variety of publications, from leading journals to reports and books. Here is a sample of covers showcasing several of our images.
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Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF. Jerome Henin, Emad Tajkhorshid, Klaus Schulten, and Christophe Chipot. Biophysical Journal, 94:832-839, 2008.
(Image Size: 140.0KB ) |
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Accelerating molecular modeling applications with graphics processors. John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco, and Klaus Schulten. Journal of Computational Chemistry, 28:2618-2640, 2007.
(Image Size: 280.6KB ) |
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Assembly of lipids and proteins into lipoprotein particles.
Amy Y. Shih, Anton Arkhipov, Peter L. Freddolino, Stephen G. Sligar, and Klaus Schulten. Journal of Physical Chemistry B, 111:11095-11104, 2007.
(Image Size: 94.1KB ) |
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Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations.
Amy Y. Shih, Peter L. Freddolino, Anton Arkhipov, and Klaus Schulten. Journal of Structural Biology, 157:579-592, 2007.
(Image Size: 86.2KB ) |
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Stability and dynamics of virus capsids
described by coarse-grained modeling.
Anton Arkhipov, Peter L. Freddolino, and Klaus Schulten. Structure, 14:1767–1777, 2006.
(Image Size: 230.9KB ) |
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Molecular mechanisms of cellular mechanics.
Mu Gao, Marcos Sotomayor, Elizabeth Villa, Eric Lee, and Klaus Schulten. Physical Chemistry - Chemical Physics, 8:3692-3706, 2006.
(Image Size: 146.1KB ) |
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The role of molecular modeling in bionanotechnology.
Deyu Lu, Aleksei Aksimentiev, Amy Y. Shih, Eduardo Cruz-Chu, Peter L. Freddolino, Anton Arkhipov, and Klaus Schulten. Physical Biology, 3:S40-S53, 2006.
(Image Size: 110.3KB ) |
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Scalable molecular dynamics with NAMD.
James C. Phillips, Rosemary Braun, Wei Wang, James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant Kale, and Klaus Schulten. Journal of Computational Chemistry, 26:1781-1802, 2005.
(Image Size: 144.8KB ) |
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Molecular dynamics and experimental investigation of H2 and O2 diffusion in [Fe]-hydrogenase.
Jordi Cohen, Kwiseon Kim, Matthew Posewitz, Maria L. Ghirardi, Klaus Schulten, Michael Seibert, and Paul King, 2005. Biochemical Society Transactions, 33:80-82, 2005.
(Image Size: 194.6KB ) |
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Cover of: Japanese edition of the textbook "The Physical Basis of Biochemistry". (Image Size: 82.4KB ) |
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Structural insights into how the MIDAS ion stabilizes integrin binding to an RGD peptide under force. David Craig, Mu Gao, Klaus Schulten, and Viola Vogel. Structure, 12:2049-2058, 2004.
(Image Size: 86.0KB ) |
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Gating of MscL studied by steered molecular dynamics.
Justin Gullingsrud and Klaus Schulten.
Biophysical Journal, 85:2087-2099, 2003.
(Image Size: 84.6KB ) |
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From simplicity
to complexity and back: Function, architecture and mechanism of light harvesting systems in photosynthetic bacteria.
Klaus Schulten. In H. Frauenfelder, J. Deisenhofer, and P. G.
Wolynes, editors, Simplicity and Complexity in Proteins and Nucleic
Acids, pages 227-253, Berlin, 1999. Dahlem University Press.
Cover of: Molecular Mechanisms of Photosynthesis. Blankenship, Robert E., Blackwell Science: 2002. (Image Size: 105.0KB ) |
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The Mechanism
of Glycerol Conduction in Aquaglyceroporins. Morten O. Jensen, Emad
Tajkhorshid, and Klaus Schulten. Structure, Vol. 9, November 2001,
1083-1093.
(Image Size: 67.7KB ) |
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Structural
determinants of spectral tuning in retinal proteins - bacteriorhodopsin
vs sensory rhodopsin ii. Shigehiko Hayashi, Emad Tajkhorshid, Eva
Pebay-Peyroula, Antoine Royant, Ehud M. Landau, Javier Navarro, and Klaus
Schulten. Journal of Physical Chemistry B, 105:10124-10131, 2001.
(Image Size: 105.3KB ) |
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Kinetics of
excitation migration and trapping in the photosynthetic unit of purple
bacteria. Thorsten Ritz, Sanghyun Park, and Klaus Schulten. Journal
of Physical Chemistry B, 105:8259-8267, 2001.
(Image Size: 103.4KB ) |
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Binding of the
estrogen receptor to DNA: The role of waters. Dorina Kosztin, Thomas
C. Bishop, and Klaus Schulten. Biophysical Journal, 73:557-570, 1997.
Cover of: Pure Antagonists and Downregulators of the Estrogen Receptor as Therapy for Breast Cancer. C. K. Osborne and R. W. Carlson, Eds. A CME Monograph sponsored by Discovery Intl., Div of Continuing Med. Ed. June 15, 2001. (Image Size: 69.6KB ) |
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Structural
determinants of MscL gating studied by molecular dynamics
simulations. Justin Gullingsrud, Dorina Kosztin, and Klaus Schulten.
Biophysical Journal, 80:2074-2081, 2001.
(Image Size: 45.6KB ) |
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Predicting the
structure of apolipoprotein A-I in reconstituted high density lipoprotein
disks. James C. Phillips, Willy Wriggers, Zhigang Li, Ana Jonas, and
Klaus Schulten. Biophysical Journal, 73:2337-2346, 1997.
Cover of: Current Opinion in Pharmacology, Vol. 1, No. 2, April 2001. |
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Molecular
dynamics study of bacteriorhodopsin and the purple membrane. Jerome
Baudry, Emad Tajkhorshid, Ferenc Molnar, James Phillips, and Klaus
Schulten. Journal of Physical Chemistry B, 105:905-918, 2001.
(Image Size: 65.1KB ) |
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Architecture and
function of the light harvesting apparatus of purple bacteria. Xiche
Hu, Ana Damjanovic, Thorsten Ritz, and Klaus Schulten. Proceedings of
the National Academy of Sciences, USA, 95:5935-5941, 1998.
Cover of: Alliance/NCSA Access Magazine, Vol. 13 No 1, Spring 2000. (Issue on Enabling Research Using Computing, Grid, and Web Technologies.) (Image Size: 103.1KB ) |
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Unfolding of
titin immunoglobulin domains by steered molecular dynamics
simulation. Hui Lu, Barry Isralewitz, Andre Krammer, Viola Vogel, and
Klaus Schulten. Biophysical Journal, 75:662-671, 1998.
(Image Size: 86.4KB ) |
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Structure and
dynamics of calmodulin in solution. Willy Wriggers, Ernest Mehler,
Felicia Pitici, Harel Weinstein, and Klaus Schulten. Biophysical Journal,
74:1622-1639, 1998.
(Image Size: 92.3KB ) |
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How nature
harvests sunlight. Xiche Hu and Klaus Schulten. Physics Today,
50:28-34, 1997.
(Image Size: 197.2KB ) |
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Molecular
dynamics study of unbinding of the avidin-biotin complex. Sergei
Izrailev, Sergey Stepaniants, Manel Balsera, Yoshi Oono, and Klaus
Schulten. Biophysical Journal, 72:1568-1581, 1997.
(Image Size: 65.2KB ) |
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Molecular
dynamics study of the activation of phospholipase A2 on a membrane
surface. Feng Zhou and Klaus Schulten. PROTEINS: Structure,
Function, and Genetics, 25:12-27, 1996.
(Image Size: 98.5KB ) |
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Molecular
dynamics studies of bacteriorhodopsin's photocycles. Klaus Schulten,
William Humphrey, Ilya Logunov, Mordechai Sheves, and Dong Xu. Israel
Journal of Chemistry, 35:447-464, 1995.
(Image Size: 44.5KB ) |