Selected Publications
Below are key papers representative of the group's most significant research and development work.
654. Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolution. Wen Ma and Klaus Schulten. Journal of the American Chemical Society, 137:3031-3040, 2015.
641. Fibril elongation by Aβ17−42: Kinetic network analysis of hybrid-resolution molecular dynamics simulations. Wei Han and Klaus Schulten. Journal of the American Chemical Society, 136:12450-12460, 2014.
612. Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics. Gongpu Zhao, Juan R. Perilla, Ernest L. Yufenyuy, Xin Meng, Bo Chen, Jiying Ning, Jinwoo Ahn, Angela M. Gronenborn, Klaus Schulten, Christopher Aiken, and Peijun Zhang. Nature, 497:643-646, 2013.
592. The p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channels. Danielle E. Chandler, Francois Penin, Klaus Schulten, and Christophe Chipot. PLoS Computational Biology, 8:e1002702, 2012. (10 pages).
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.
568. Immersive out-of-core visualization of large-size and long-timescale molecular dynamics trajectories. John E. Stone, Kirby L. Vandivort, and Klaus Schulten. Lecture Notes in Computer Science, 6939:1-12, 2011.
558. Computational investigation of DNA detection using graphene nanopores. Chaitanya Sathe, Xueqing Zou, Jean-Pierre Leburton, and Klaus Schulten. ACS Nano, 5:8842-8851, 2011.
557. Parallel generalized Born implicit solvent calculations with NAMD. David E. Tanner, Kwok-Yan Chan, James Phillips, and Klaus Schulten. Journal of Chemical Theory and Computation, 7:3635-3642, 2011.
553. Cryo-EM structure of the ribosome-SecYE complex in the membrane environment. Jens Frauenfeld, James Gumbart, Eli O. van der Sluis, Soledad Funes, Marco Gartmann, Birgitta Beatrix, Thorsten Mielke, Otto Berninghausen, Thomas Becker, Klaus Schulten, and Roland Beckmann. Nature Structural & Molecular Biology, 18:614-621, 2011.
550. Free-energy cost for translocon-assisted insertion of membrane proteins. James Gumbart, Christophe Chipot, and Klaus Schulten. Proceedings of the National Academy of Sciences, USA, 108:3596-3601, 2011.
536. The role of L1 stalk-tRNA interaction in the ribosome elongation cycle. Leonardo G. Trabuco, Eduard Schreiner, John Eargle, Peter Cornish, Taekjip Ha, Zaida Luthey-Schulten, and Klaus Schulten. Journal of Molecular Biology, 402:741-760, 2010.
533. GPU-accelerated molecular modeling coming of age. John E. Stone, David J. Hardy, Ivan S. Ufimtsev, and Klaus Schulten. Journal of Molecular Graphics and Modelling, 29:116-125, 2010.
527. Challenges in protein folding simulations. Peter L. Freddolino, Christopher B. Harrison, Yanxin Liu, and Klaus Schulten. Nature Physics, 6:751-758, 2010.
526. Molecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases. Ly Le, Eric H. Lee, David J. Hardy, Thanh N. Truong, and Klaus Schulten. PLoS Computational Biology, 6:e1000939, 2010. (13 pages).