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Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.
J Am Chem Soc. 2008 May 14;130(19):6145-58. doi: 10.1021/ja710366c. Epub 2008 Apr 16.
J Am Chem Soc. 2008.
PMID: 18412346
Free PMC article.
How hot? Systematic convergence of the replica exchange method using multiple reservoirs.
Ruscio JZ, Fawzi NL, Head-Gordon T.
Ruscio JZ, et al.
J Comput Chem. 2010 Feb;31(3):620-7. doi: 10.1002/jcc.21355.
J Comput Chem. 2010.
PMID: 19554556
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The influence of protein dynamics on the success of computational enzyme design.
Ruscio JZ, Kohn JE, Ball KA, Head-Gordon T.
Ruscio JZ, et al.
J Am Chem Soc. 2009 Oct 7;131(39):14111-5. doi: 10.1021/ja905396s.
J Am Chem Soc. 2009.
PMID: 19788332
Free PMC article.
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Evidence of functional protein dynamics from X-ray crystallographic ensembles.
Kohn JE, Afonine PV, Ruscio JZ, Adams PD, Head-Gordon T.
Kohn JE, et al. Among authors: ruscio jz.
PLoS Comput Biol. 2010 Aug 26;6(8):e1000911. doi: 10.1371/journal.pcbi.1000911.
PLoS Comput Biol. 2010.
PMID: 20865158
Free PMC article.
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A computational study of nucleosomal DNA flexibility.
Ruscio JZ, Onufriev A.
Ruscio JZ, et al.
Biophys J. 2006 Dec 1;91(11):4121-32. doi: 10.1529/biophysj.106.082099. Epub 2006 Aug 4.
Biophys J. 2006.
PMID: 16891359
Free PMC article.
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Statistics and physical origins of pK and ionization state changes upon protein-ligand binding.
Aguilar B, Anandakrishnan R, Ruscio JZ, Onufriev AV.
Aguilar B, et al. Among authors: ruscio jz.
Biophys J. 2010 Mar 3;98(5):872-80. doi: 10.1016/j.bpj.2009.11.016.
Biophys J. 2010.
PMID: 20197041
Free PMC article.
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Atomic level computational identification of ligand migration pathways between solvent and binding site in myoglobin.
Ruscio JZ, Kumar D, Shukla M, Prisant MG, Murali TM, Onufriev AV.
Ruscio JZ, et al.
Proc Natl Acad Sci U S A. 2008 Jul 8;105(27):9204-9. doi: 10.1073/pnas.0710825105. Epub 2008 Jul 1.
Proc Natl Acad Sci U S A. 2008.
PMID: 18599444
Free PMC article.
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