Smith JC - Search Results

1

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.

Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: smith md, smith jc. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. Update in: J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010 PMID: 33200117 Free PMC article. Updated. Preprint.

2

Can proteins and crystals self-catalyze methyl rotations?

Baudry J, Smith JC. Baudry J, et al. Among authors: smith jc. J Phys Chem B. 2005 Nov 3;109(43):20572-8. doi: 10.1021/jp053111z. J Phys Chem B. 2005. PMID: 16853663

3

A molecular mechanics force field for lignin.

Petridis L, Smith JC. Petridis L, et al. Among authors: smith jc. J Comput Chem. 2009 Feb;30(3):457-67. doi: 10.1002/jcc.21075. J Comput Chem. 2009. PMID: 18677707

4

Charge-based interactions between peptides observed as the dominant force for association in aqueous solution.

McLain SE, Soper AK, Daidone I, Smith JC, Watts A. McLain SE, et al. Among authors: smith jc. Angew Chem Int Ed Engl. 2008;47(47):9059-62. doi: 10.1002/anie.200802679. Angew Chem Int Ed Engl. 2008. PMID: 18937237 No abstract available.

5

Instantaneous normal modes and the protein glass transition.

Schulz R, Krishnan M, Daidone I, Smith JC. Schulz R, et al. Among authors: smith jc. Biophys J. 2009 Jan;96(2):476-84. doi: 10.1016/j.bpj.2008.10.007. Biophys J. 2009. PMID: 19167298 Free PMC article.

6

Mechanism of Hg-C protonolysis in the organomercurial lyase MerB.

Parks JM, Guo H, Momany C, Liang L, Miller SM, Summers AO, Smith JC. Parks JM, et al. Among authors: smith jc. J Am Chem Soc. 2009 Sep 23;131(37):13278-85. doi: 10.1021/ja9016123. J Am Chem Soc. 2009. PMID: 19719173

7

Common folding mechanism of a beta-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations.

Thukral L, Smith JC, Daidone I. Thukral L, et al. Among authors: smith jc. J Am Chem Soc. 2009 Dec 23;131(50):18147-52. doi: 10.1021/ja9064365. J Am Chem Soc. 2009. PMID: 19919102

8

Structure and conformational dynamics of the metalloregulator MerR upon binding of Hg(II).

Guo HB, Johs A, Parks JM, Olliff L, Miller SM, Summers AO, Liang L, Smith JC. Guo HB, et al. Among authors: smith jc. J Mol Biol. 2010 May 14;398(4):555-68. doi: 10.1016/j.jmb.2010.03.020. Epub 2010 Mar 19. J Mol Biol. 2010. PMID: 20303978

9

Mechanism of DNA recognition by the restriction enzyme EcoRV.

Zahran M, Daidone I, Smith JC, Imhof P. Zahran M, et al. Among authors: smith jc. J Mol Biol. 2010 Aug 20;401(3):415-32. doi: 10.1016/j.jmb.2010.06.026. Epub 2010 Jun 18. J Mol Biol. 2010. PMID: 20600128 Free article.

10

Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.

Collignon B, Schulz R, Smith JC, Baudry J. Collignon B, et al. Among authors: smith jc. J Comput Chem. 2011 Apr 30;32(6):1202-9. doi: 10.1002/jcc.21696. Epub 2010 Dec 7. J Comput Chem. 2011. PMID: 21387347

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