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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: chipot c. J Comput Chem. 2005 Dec;26(16):1781-802. doi: 10.1002/jcc.20289. J Comput Chem. 2005. PMID: 16222654 Free PMC article.
The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. ...
The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outli …
OPEP: a tool for the optimal partitioning of electric properties.
Angyán JG, Chipot C, Dehez F, Hättig C, Jansen G, Millot C. Angyán JG, et al. Among authors: chipot c. J Comput Chem. 2003 Jun;24(8):997-1008. doi: 10.1002/jcc.10236. J Comput Chem. 2003. PMID: 12720321
A glycophorin A-like framework for the dimerization of photosynthetic core complexes.
Hsin J, Chipot C, Schulten K. Hsin J, et al. Among authors: chipot c. J Am Chem Soc. 2009 Dec 2;131(47):17096-8. doi: 10.1021/ja905903n. J Am Chem Soc. 2009. PMID: 19891482 Free PMC article.
Membrane curvature induced by aggregates of LH2s and monomeric LH1s.
Chandler DE, Gumbart J, Stack JD, Chipot C, Schulten K. Chandler DE, et al. Among authors: chipot c. Biophys J. 2009 Dec 2;97(11):2978-84. doi: 10.1016/j.bpj.2009.09.007. Biophys J. 2009. PMID: 19948127 Free PMC article.
Free-energy cost for translocon-assisted insertion of membrane proteins.
Gumbart J, Chipot C, Schulten K. Gumbart J, et al. Among authors: chipot c. Proc Natl Acad Sci U S A. 2011 Mar 1;108(9):3596-601. doi: 10.1073/pnas.1012758108. Epub 2011 Feb 11. Proc Natl Acad Sci U S A. 2011. PMID: 21317362 Free PMC article.
Free energy of nascent-chain folding in the translocon.
Gumbart J, Chipot C, Schulten K. Gumbart J, et al. Among authors: chipot c. J Am Chem Soc. 2011 May 18;133(19):7602-7. doi: 10.1021/ja2019299. Epub 2011 Apr 27. J Am Chem Soc. 2011. PMID: 21524073 Free PMC article.
Cytoplasmic domain filter function in the mechanosensitive channel of small conductance.
Gamini R, Sotomayor M, Chipot C, Schulten K. Gamini R, et al. Among authors: chipot c. Biophys J. 2011 Jul 6;101(1):80-9. doi: 10.1016/j.bpj.2011.05.042. Biophys J. 2011. PMID: 21723817 Free PMC article.
Recognition of methylated DNA through methyl-CpG binding domain proteins.
Zou X, Ma W, Solov'yov IA, Chipot C, Schulten K. Zou X, et al. Among authors: chipot c. Nucleic Acids Res. 2012 Mar;40(6):2747-58. doi: 10.1093/nar/gkr1057. Epub 2011 Nov 22. Nucleic Acids Res. 2012. PMID: 22110028 Free PMC article.
The p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channels.
Chandler DE, Penin F, Schulten K, Chipot C. Chandler DE, et al. Among authors: chipot c. PLoS Comput Biol. 2012;8(9):e1002702. doi: 10.1371/journal.pcbi.1002702. Epub 2012 Sep 20. PLoS Comput Biol. 2012. PMID: 23028296 Free PMC article.
Hepatitis C virus (HCV) p7 is a membrane-associated oligomeric protein harboring ion channel activity. It is essential for effective assembly and release of infectious HCV particles and an attractive target for antiviral intervention. ...
Hepatitis C virus (HCV) p7 is a membrane-associated oligomeric protein harboring ion channel activity. It is essential for effective …
Standard binding free energies from computer simulations: What is the best strategy?
Gumbart JC, Roux B, Chipot C. Gumbart JC, et al. Among authors: chipot c. J Chem Theory Comput. 2013 Jan 8;9(1):794-802. doi: 10.1021/ct3008099. J Chem Theory Comput. 2013. PMID: 23794960 Free PMC article.
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