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Items: 7

1.

Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation.

Gao C, Desaphy J, Vieth M.

J Comput Chem. 2017 Jun 5;38(15):1229-1237. doi: 10.1002/jcc.24714. Epub 2017 Apr 16.

PMID:
28419481
2.

Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization.

Gao C, Thorsteinson N, Watson I, Wang J, Vieth M.

J Chem Inf Model. 2015 Jul 27;55(7):1460-8. doi: 10.1021/acs.jcim.5b00186. Epub 2015 Jul 8.

PMID:
26090547
3.

Lessons in molecular recognition. 2. Assessing and improving cross-docking accuracy.

Sutherland JJ, Nandigam RK, Erickson JA, Vieth M.

J Chem Inf Model. 2007 Nov-Dec;47(6):2293-302. Epub 2007 Oct 23.

PMID:
17956084
4.

SDOCKER: a method utilizing existing X-ray structures to improve docking accuracy.

Wu G, Vieth M.

J Med Chem. 2004 Jun 3;47(12):3142-8.

PMID:
15163194
5.

Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.

Erickson JA, Jalaie M, Robertson DH, Lewis RA, Vieth M.

J Med Chem. 2004 Jan 1;47(1):45-55.

PMID:
14695819
6.

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

Wu G, Robertson DH, Brooks CL 3rd, Vieth M.

J Comput Chem. 2003 Oct;24(13):1549-62.

PMID:
12925999

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