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Items: 12

1.

Detecting the native ligand orientation by interfacial rigidity: SiteInterlock.

Raschka S, Bemister-Buffington J, Kuhn LA.

Proteins. 2016 Dec;84(12):1888-1901. doi: 10.1002/prot.25172. Epub 2016 Oct 17.

PMID:
27699847
2.

Computational prediction and in vitro analysis of potential physiological ligands of the bile acid binding site in cytochrome c oxidase.

Buhrow L, Hiser C, Van Voorst JR, Ferguson-Miller S, Kuhn LA.

Biochemistry. 2013 Oct 8;52(40):6995-7006. doi: 10.1021/bi400674h. Epub 2013 Sep 27.

3.

Scoring ligand similarity in structure-based virtual screening.

Zavodszky MI, Rohatgi A, Van Voorst JR, Yan H, Kuhn LA.

J Mol Recognit. 2009 Jul-Aug;22(4):280-92. doi: 10.1002/jmr.942.

PMID:
19235177
4.

StoneHinge: hinge prediction by network analysis of individual protein structures.

Keating KS, Flores SC, Gerstein MB, Kuhn LA.

Protein Sci. 2009 Feb;18(2):359-71. doi: 10.1002/pro.38.

5.

Structural basis for the enantiospecificities of R- and S-specific phenoxypropionate/alpha-ketoglutarate dioxygenases.

Müller TA, Zavodszky MI, Feig M, Kuhn LA, Hausinger RP.

Protein Sci. 2006 Jun;15(6):1356-68.

6.

Discovering new classes of Brugia malayi asparaginyl-tRNA synthetase inhibitors and relating specificity to conformational change.

Sukuru SC, Crepin T, Milev Y, Marsh LC, Hill JB, Anderson RJ, Morris JC, Rohatgi A, O'Mahony G, Grøtli M, Danel F, Page MG, Härtlein M, Cusack S, Kron MA, Kuhn LA.

J Comput Aided Mol Des. 2006 Mar;20(3):159-78. Epub 2006 Apr 28.

PMID:
16645791
7.
8.

Modeling correlated main-chain motions in proteins for flexible molecular recognition.

Zavodszky MI, Lei M, Thorpe MF, Day AR, Kuhn LA.

Proteins. 2004 Nov 1;57(2):243-61.

PMID:
15340912
9.

Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening.

Zavodszky MI, Sanschagrin PC, Korde RS, Kuhn LA.

J Comput Aided Mol Des. 2002 Dec;16(12):883-902.

PMID:
12825621
10.

One site fits both: a model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme.

Howell EE, Shukla U, Hicks SN, Smiley RD, Kuhn LA, Zavodszky MI.

J Comput Aided Mol Des. 2001 Nov;15(11):1035-52.

PMID:
11989624
11.
12.

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility.

Schnecke V, Swanson CA, Getzoff ED, Tainer JA, Kuhn LA.

Proteins. 1998 Oct 1;33(1):74-87.

PMID:
9741846

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