|
| 644. Electronic detection of dsDNA transition from helical to zipper
conformation using graphene nanopores.
Chaitanya Sathe, Anuj Girdhar, Jean-Pierre Leburton, and Klaus Schulten.
Nanotechnology, 25:445105, 2014.
(9 pages).
|
| 631. Light harvesting by lamellar chromatophores in Rhodospirillum
photometricum.
Danielle Chandler, Johan Strümpfer, Melih Sener, Simon Scheuring, and Klaus
Schulten.
Biophysical Journal, 106:2503-2510, 2014.
|
| 618. Separation of photo-induced radical pair in cryptochrome to a
functionally critical distance.
Ilia Solov'yov, Tatiana Domratcheva, and Klaus Schulten.
Scientific Reports, 4:3845, 2014.
(8 pages).
|
| 613. Rapid parameterization of small molecules using the Force Field
Toolkit.
Christopher G. Mayne, Jan Saam, Klaus Schulten, Emad Tajkhorshid, and James C.
Gumbart.
Journal of Computational Chemistry, 34:2757-2770, 2013.
|
| 595. Decrypting cryptochrome: Revealing the molecular identity of the
photoactivation reaction.
Ilia A. Solov'yov, Tatiana Domratcheva, Abdul R. M. Shahi, and Klaus Schulten.
Journal of the American Chemical Society, 134:18046-18052,
2012.
|
| 591. Vibrationally assisted electron transfer mechanism of olfaction: Myth
or reality?
Ilia A. Solov'yov, Po-Yao Chang, and Klaus Schulten.
Physical Chemistry - Chemical Physics, 14:13861-13871, 2012.
|
| 584. Quantum and classical dynamics simulations of ATP hydrolysis in
solution.
Christopher Harrison and Klaus Schulten.
Journal of Chemical Theory and Computation, 8:2328-2335, 2012.
|
| 574. Recognition of methylated DNA through methyl-CpG binding domain
proteins.
Xueqing Zou, Wen Ma, Ilia Solov'yov, Christophe Chipot, and Klaus Schulten.
Nucleic Acids Research, 40:2747-2758, 2012.
|
| 492. High performance computation and interactive display of molecular
orbitals on GPUs and multi-core CPUs.
John E. Stone, Jan Saam, David J. Hardy, Kirby L. Vandivort, Wen-mei W. Hwu,
and Klaus Schulten.
In Proceedings of the 2nd Workshop on General-Purpose Processing
on Graphics Processing Units, ACM International Conference Proceeding
Series, volume 383, pp. 9-18, New York, NY, USA, 2009. ACM.
|
| 482. Using VMD - an introductory tutorial.
Jen Hsin, Anton Arkhipov, Ying Yin, John E. Stone, and Klaus Schulten.
Current Protocols - Bioinformatics, 5:Unit 5.7, 2008.
(48 pages).
|
| 454. Modeling induction phenomena in intermolecular interactions with an
ab initio force field.
Francois Dehez, Janos G. Angyan, Ignacio Soteras Gutierrez, F. Javier Luque,
Klaus Schulten, and Christophe Chipot.
Journal of Chemical Theory and Computation, 3:1914-1926, 2007.
|
| 435. Charge delocalization in proton channels. I. The aquaporin
channels and proton blockage.
Hanning Chen, Boaz Ilan, Yujie Wu, Fangqiang Zhu, Klaus Schulten, and
Gregory A. Voth.
Biophysical Journal, 92:46-60, 2007.
|
| 433. Molecular dynamics methods for bioelectronic systems in
photosynthesis.
Ioan Kosztin and Klaus Schulten.
In Thijs Aartsma and Joerg Matysik, editors, Biophysical
Techniques in Photosynthesis II, volume 26 of Advances in
Photosynthesis and Respiration, pp. 445-464. Springer, Dordrecht, 2008.
|
| 422. PcrA helicase, a prototype ATP-driven molecular motor.
Markus Dittrich and Klaus Schulten.
Structure, 14:1345-1353, 2006.
|
| 421. Color tuning in rhodopsins: the mechanism for the spectral shift
between bacteriorhodopsin and sensory rhodopsin II.
Michael Hoffmann, Marius Wanko, Paul Strodel, Peter H. Koenig, Thomas
Frauenheim, Klaus Schulten, Walter Thiel, Emad Tajkhorshid, and Marcus
Elstner.
Journal of the American Chemical Society, 128:10808-10818,
2006.
|
| 418. PcrA helicase, a molecular motor studied from the electronic to the
functional level.
Markus Dittrich, Jin Yu, and Klaus Schulten.
Topics in Current Chemistry, 268:319-347, 2006.
|
| 403. Ion-nanotube terahertz oscillator.
Deyu Lu, Yan Li, Umberto Ravaioli, and Klaus Schulten.
Physical Review Letters, 95:246801, 2005.
(4 pages).
|
| 402. Zooming in on ATP hydrolysis in F1.
Markus Dittrich and Klaus Schulten.
Journal of Bioenergetics and Biomembranes, 37:441-444, 2005.
|
| 393. When light falls in LOV: A quantum mechanical/molecular mechanical
study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii.
Markus Dittrich, Peter L. Freddolino, and Klaus Schulten.
Journal of Physical Chemistry B, 109:13006-13013, 2005.
|
| 390. Empirical nanotube model for biological applications.
Deyu Lu, Yan Li, Umberto Ravaioli, and Klaus Schulten.
Journal of Physical Chemistry B, 109:11461-11467, 2005.
|
| 383. Screening of water dipoles inside finite-length armchair carbon
nanotubes.
Yan Li, Deyu Lu, Slava V. Rotkin, Klaus Schulten, and Umberto Ravaioli.
Journal of Computational Electronics, 4:161-165, 2005.
|
| 377. Finite-size effect and wall polarization in a carbon nanotube
channel.
Deyu Lu, Yan Li, Slava V. Rotkin, Umberto Ravaioli, and Klaus Schulten.
Nano Letters, 4:2383-2387, 2004.
|
| 372. ATP hydrolysis in the βTP and
βDP catalytic sites of F1-ATPase.
Markus Dittrich, Shigehiko Hayashi, and Klaus Schulten.
Biophysical Journal, 87:2954-2967, 2004.
|
| 366. Electronic structure and dielectric behavior of finite-length
single-walled carbon nanotubes.
Yan Li, Deyu Lu, Slava V. Rotkin, Klaus Schulten, and Umberto Ravaioli.
In Proceedings of the Fourth IEEE Conference on Nanotechnology,
pp. 273-275, Munich, Germany, 2004.
|
| 355. The mechanism of proton exclusion in aquaporin channels.
Boaz Ilan, Emad Tajkhorshid, Klaus Schulten, and Gregory A. Voth.
PROTEINS: Structure, Function, and Bioinformatics, 55:223-228,
2004.
|
| 346. On the mechanism of ATP hydrolysis in F1-ATPase.
Markus Dittrich, Shigehiko Hayashi, and Klaus Schulten.
Biophysical Journal, 85:2253-2266, 2003.
|
| 341. Molecular dynamics simulation of bacteriorhodopsin's
photoisomerization using ab initio forces for the excited chromophore.
Shigehiko Hayashi, Emad Tajkhorshid, and Klaus Schulten.
Biophysical Journal, 85:1440-1449, 2003.
|
| 325. Structural changes during the formation of early intermediates in the
bacteriorhodopsin photocycle.
Shigehiko Hayashi, Emad Tajkhorshid, and Klaus Schulten.
Biophysical Journal, 83:1281-1297, 2002.
|
| 321. The role of intersection topography in bond selectivity of
cis-trans photoisomerization.
Michal Ben-Nun, Ferenc Molnar, Klaus Schulten, and Todd J. Martinez.
Proceedings of the National Academy of Sciences, USA,
99:1769-1773, 2002.
|
| 320. Excitons in a photosynthetic light-harvesting system: A combined
molecular dynamics, quantum chemistry and polaron model study.
Ana Damjanović, Ioan Kosztin, Ulrich Kleinekathoefer, and Klaus Schulten.
Physical Review E, 65:031919, 2002.
(24 pages).
|
| 312. 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.
|
| 293. Characterization of a conical intersection between the ground and
first excited state for a retinal analog.
Ferenc Molnar, Michal Ben-Nun, Todd J. Martínez, and Klaus Schulten.
Journal of Molecular Structure (THEOCHEM), WATOC special
issue, 506:169-178, 2000.
|
| 269. Electronic excitations in aggregates of bacteriochlorophylls.
Marshall G. Cory, Michael C. Zerner, Xiche Hu, and Klaus Schulten.
Journal of Physical Chemistry B, 102:7640-7650, 1998.
|
| 266. Three electronic state model of the primary phototransformation of
bacteriorhodopsin.
W. Humphrey, H. Lu, I. Logunov, H. J. Werner, and K. Schulten.
Biophysical Journal, 75:1689-1699, 1998.
|
| 262. Quantum dynamics of retinal's femtosecond photoisomerization in
bacteriorhodopsin.
Michal Ben-Nun, Ferenc Molnar, Hui Lu, James C. Phillips, Todd J.
Martínez, and Klaus Schulten.
In Faraday Discussions, No. 110, pp. 447-462. Faraday
Publications, 1998.
|
| 228. Quantum chemistry - molecular dynamics study of the dark adaptation
process in bacteriorhodopsin.
Ilya Logunov and Klaus Schulten.
Journal of the American Chemical Society, 118:9727-9735, 1996.
|
| 213. Quantum chemistry of in situ retinal: Study of the spectral
properties and dark adaptation of bacteriorhodopsin.
Ilya Logunov and Klaus Schulten.
In D. Bicout and M. J. Field, editors, Proceedings of the Ecole
de Physique des Houches, pp. 235-256, Paris, 1995. Les Editions de
Physique, Springer.
|
| 192. Molecular dynamics study of the 13-cis form (bR548) of
bacteriorhodopsin and its photocycle.
Ilya Logunov, William Humphrey, Klaus Schulten, and Mordechai Sheves.
Biophysical Journal, 68:1270-1282, 1995.
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