Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Stuart M. Rothstein"'
Publikováno v:
Interdisciplinary Sciences: Computational Life Sciences. 3:1-16
Polyglutamine is a naturally occurring peptide found within several proteins in neuronal cells of the brain, and its aggregation has been implicated in several neurodegenerative diseases, including Huntington's disease. The resulting aggregates have
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 961:29-34
Reptation quantum Monte Carlo (RQMC) is a Markov chain and Metropolis-Hastings type algorithm. In this paper RQMC-variants are implemented for the ground-state of water molecule, whereby adjustments are made to the Metropolis decision to utilize the
Autor:
Miki Nakano, Shigenori Tanaka, Heather L. Gordon, Hirofumi Watanabe, Bryan M.B. Van Schouwen, Stuart M. Rothstein
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 944:12-20
We perform potential energy calculations on mutant polyglutamine peptides that were studied experimentally, and found to aggregate with varying efficiencies. Low-energy structures were generated for each peptide by simulated annealing molecular dynam
Publikováno v:
International Journal of Quantum Chemistry. 109:3229-3234
The reptation quantum Monte Carlo (RQMC) algorithm of Baroni and Moroni (Phys Rev Lett, 1999, 82, 4745) is a recent and promising development. In this approach, one generates a large number of reptiles: sets of electron configurations arising from co
Publikováno v:
Interdisciplinary Sciences: Computational Life Sciences. 1:21-29
Huntington's disease patients commonly have glutamine (Q) repeats longer than 37 residues in the Huntingtin protein. This unusual protein will misfold and aggregate to form insoluble amyloid-like fibrils. Although the determination of polyQ structure
Autor:
Shigenori Tanaka, Heather L. Gordon, Bryan M. B. VanSchouwen, Stuart M. Rothstein, Yuto Komeiji, Kaori Fukuzawa
Publikováno v:
Computational Biology and Chemistry. 32:149-158
The cyclic AMP receptor protein (CRP) of Escherichia coli binds preferentially to DNA sequences possessing a T:A base pair at position 6 (at which the DNA becomes kinked), but with which it does not form any direct interactions. It has been proposed
Autor:
Evgeni B. Starikov, Miki Nakano, Hirofumi Watanabe, Shigenori Tanaka, Hajime Ogawa, Stuart M. Rothstein
Publikováno v:
Computational Biology and Chemistry. 32:102-110
It is known that Huntington's disease patients commonly have glutamine (Q) repeat sequences longer than a critical length in the coding area of Huntingtin protein in their genes. As the polyglutamine (polyQ) region becomes longer than the critical le
Autor:
Yuto Komeiji, Shigenori Tanaka, Yuji Mochizuki, Aneta Chmielewski, Stuart M. Rothstein, Janine Imada, Hirofumi Watanabe, Tatsuya Nakano, Kaori Fukuzawa, Ikuo Kurisaki
Publikováno v:
Biophysical Chemistry. 130:1-9
A visualization method for inter-fragment interaction energies (IFIEs) of biopolymers is presented on the basis of the fragment molecular orbital (FMO) method. The IFIEs appropriately illustrate the information about the interaction energies between
Autor:
Stuart M. Rothstein, Martin Snajdr
Publikováno v:
The Journal of Chemical Physics. 112:4935-4941
It is commonly believed that variance-optimized wave functions yield “satisfactory” if not, in principle, better estimates of non-energy-related physical properties than their energy-optimized counterparts. We test this notion by calculating a nu
Autor:
Shigenori Tanaka, Stuart M. Rothstein, William A. Lester, James B. Anderson, Jaron T. Krogel, David M. Ceperley, Akira Nakayama, Tetsuya Taketsugu, Norm M. Tubman, Jonathan L. DuBois, Berni J. Alder, Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, Philip E. Hoggan, Arne Lüchow, René Petz, Shuming Hu, Kevin Rasch, Lubos Mitas, Kenta Hongo, Ryo Maezono, Mark A. Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, A. Ambrosetti, F. Pederiva, E. Lipparini, L. Mitas, S. A. Alexander, Sumita Datta, R. L. Coldwell, Anne B. McCoy, Charlotte E. Hinkle, Andrew S. Petit, Yukiumi Kita, Masanori Tachikawa, Shinichi Miura, Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, D. Yu. Zubarev, W. A. Lester