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Scalable molecular dynamics with NAMD.
Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kalé L, Schulten K. Phillips JC, et al. Among authors: villa e. J Comput Chem. 2005 Dec;26(16):1781-802. doi: 10.1002/jcc.20289. J Comput Chem. 2005. PMID: 16222654 Free PMC article.
Applications of the molecular dynamics flexible fitting method.
Trabuco LG, Schreiner E, Gumbart J, Hsin J, Villa E, Schulten K. Trabuco LG, et al. Among authors: villa e. J Struct Biol. 2011 Mar;173(3):420-7. doi: 10.1016/j.jsb.2010.09.024. Epub 2010 Oct 12. J Struct Biol. 2011. PMID: 20932910 Free PMC article.
Regulation of the protein-conducting channel by a bound ribosome.
Gumbart J, Trabuco LG, Schreiner E, Villa E, Schulten K. Gumbart J, et al. Among authors: villa e. Structure. 2009 Nov 11;17(11):1453-64. doi: 10.1016/j.str.2009.09.010. Structure. 2009. PMID: 19913480 Free PMC article.
Protein-induced membrane curvature investigated through molecular dynamics flexible fitting.
Hsin J, Gumbart J, Trabuco LG, Villa E, Qian P, Hunter CN, Schulten K. Hsin J, et al. Among authors: villa e. Biophys J. 2009 Jul 8;97(1):321-9. doi: 10.1016/j.bpj.2009.04.031. Biophys J. 2009. PMID: 19580770 Free PMC article.
Molecular dynamics flexible fitting: a practical guide to combine cryo-electron microscopy and X-ray crystallography.
Trabuco LG, Villa E, Schreiner E, Harrison CB, Schulten K. Trabuco LG, et al. Among authors: villa e. Methods. 2009 Oct;49(2):174-80. doi: 10.1016/j.ymeth.2009.04.005. Epub 2009 May 4. Methods. 2009. PMID: 19398010 Free PMC article.
Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics.
Trabuco LG, Villa E, Mitra K, Frank J, Schulten K. Trabuco LG, et al. Among authors: villa e. Structure. 2008 May;16(5):673-83. doi: 10.1016/j.str.2008.03.005. Structure. 2008. PMID: 18462672 Free PMC article.
The MDFF method is then used to obtain high-resolution structures of the E. coli ribosome in different functional states imaged by cryo-EM....
The MDFF method is then used to obtain high-resolution structures of the E. coli ribosome in different functional states imaged by cr …
Molecular mechanisms of cellular mechanics.
Gao M, Sotomayor M, Villa E, Lee EH, Schulten K. Gao M, et al. Among authors: villa e. Phys Chem Chem Phys. 2006 Aug 28;8(32):3692-706. doi: 10.1039/b606019f. Epub 2006 Jul 10. Phys Chem Chem Phys. 2006. PMID: 16896432 Review.
Structural dynamics of the lac repressor-DNA complex revealed by a multiscale simulation.
Villa E, Balaeff A, Schulten K. Villa E, et al. Proc Natl Acad Sci U S A. 2005 May 10;102(19):6783-8. doi: 10.1073/pnas.0409387102. Epub 2005 Apr 29. Proc Natl Acad Sci U S A. 2005. PMID: 15863616 Free PMC article.
Challenges of Integrating Stochastic Dynamics and Cryo-Electron Tomograms in Whole-Cell Simulations.
Earnest TM, Watanabe R, Stone JE, Mahamid J, Baumeister W, Villa E, Luthey-Schulten Z. Earnest TM, et al. Among authors: villa e. J Phys Chem B. 2017 Apr 20;121(15):3871-3881. doi: 10.1021/acs.jpcb.7b00672. Epub 2017 Mar 30. J Phys Chem B. 2017. PMID: 28291359 Free PMC article.
Biography of Klaus Schulten.
Amaro RE, Villa E, Luthey-Schulten Z. Amaro RE, et al. Among authors: villa e. J Phys Chem B. 2017 Apr 20;121(15):3206. doi: 10.1021/acs.jpcb.7b02141. J Phys Chem B. 2017. PMID: 28423903 No abstract available.
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