Shaw DE - Search Results

1

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.

Dixon SL, Smondyrev AM, Knoll EH, Rao SN, Shaw DE, Friesner RA. Dixon SL, et al. Among authors: shaw de. J Comput Aided Mol Des. 2006 Oct-Nov;20(10-11):647-71. doi: 10.1007/s10822-006-9087-6. Epub 2006 Nov 24. J Comput Aided Mol Des. 2006. PMID: 17124629

2

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS. Friesner RA, et al. Among authors: shaw de. J Med Chem. 2004 Mar 25;47(7):1739-49. doi: 10.1021/jm0306430. J Med Chem. 2004. PMID: 15027865

3

A hierarchical approach to all-atom protein loop prediction.

Jacobson MP, Pincus DL, Rapp CS, Day TJ, Honig B, Shaw DE, Friesner RA. Jacobson MP, et al. Among authors: shaw de. Proteins. 2004 May 1;55(2):351-67. doi: 10.1002/prot.10613. Proteins. 2004. PMID: 15048827

4

Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins.

Maragakis P, Lindorff-Larsen K, Eastwood MP, Dror RO, Klepeis JL, Arkin IT, Jensen MØ, Xu H, Trbovic N, Friesner RA, Palmer AG III, Shaw DE. Maragakis P, et al. Among authors: shaw de. J Phys Chem B. 2008 May 15;112(19):6155-8. doi: 10.1021/jp077018h. Epub 2008 Mar 1. J Phys Chem B. 2008. PMID: 18311962 Free PMC article.

5

The future of molecular dynamics simulations in drug discovery.

Borhani DW, Shaw DE. Borhani DW, et al. Among authors: shaw de. J Comput Aided Mol Des. 2012 Jan;26(1):15-26. doi: 10.1007/s10822-011-9517-y. Epub 2011 Dec 20. J Comput Aided Mol Des. 2012. PMID: 22183577 Free PMC article.

6

Long-timescale molecular dynamics simulations of protein structure and function.

Klepeis JL, Lindorff-Larsen K, Dror RO, Shaw DE. Klepeis JL, et al. Among authors: shaw de. Curr Opin Struct Biol. 2009 Apr;19(2):120-7. doi: 10.1016/j.sbi.2009.03.004. Epub 2009 Apr 8. Curr Opin Struct Biol. 2009. PMID: 19361980 Review.

7

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations.

Dror RO, Jensen MØ, Borhani DW, Shaw DE. Dror RO, et al. Among authors: shaw de. J Gen Physiol. 2010 Jun;135(6):555-62. doi: 10.1085/jgp.200910373. J Gen Physiol. 2010. PMID: 20513757 Free PMC article. No abstract available.

8

Computational design and experimental testing of the fastest-folding β-sheet protein.

Piana S, Sarkar K, Lindorff-Larsen K, Guo M, Gruebele M, Shaw DE. Piana S, et al. Among authors: shaw de. J Mol Biol. 2011 Jan 7;405(1):43-8. doi: 10.1016/j.jmb.2010.10.023. Epub 2010 Oct 23. J Mol Biol. 2011. PMID: 20974152 Review.

9

Atomic-level characterization of the structural dynamics of proteins.

Shaw DE, Maragakis P, Lindorff-Larsen K, Piana S, Dror RO, Eastwood MP, Bank JA, Jumper JM, Salmon JK, Shan Y, Wriggers W. Shaw DE, et al. Science. 2010 Oct 15;330(6002):341-6. doi: 10.1126/science.1187409. Science. 2010. PMID: 20947758

10

AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets.

Jiang S, Feher M, Williams C, Cole B, Shaw DE. Jiang S, et al. Among authors: shaw de. J Chem Inf Model. 2020 Sep 28;60(9):4326-4338. doi: 10.1021/acs.jcim.0c00121. Epub 2020 Aug 4. J Chem Inf Model. 2020. PMID: 32639159

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

272 results

Search Page

Filters