Rose PW - Search Results

1

The Pfizer Crystal Structure Database: An essential tool for structure-based design at Pfizer.

Gehlhaar DK, Luty BA, Cheung PP, Litman AH, Owen RM, Rose PW. Gehlhaar DK, et al. Among authors: rose pw. J Comput Chem. 2022 Jun 5;43(15):1053-1062. doi: 10.1002/jcc.26862. Epub 2022 Apr 8. J Comput Chem. 2022. PMID: 35394655

2

Hierarchy of simulation models in predicting structure and energetics of the Src SH2 domain binding to tyrosyl phosphopeptides.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Schaffer L, Arthurs S, Colson AB, Freer ST, Larson V, Luty BA, Marrone T, Rose PW. Verkhivker GM, et al. Among authors: rose pw. J Med Chem. 2002 Jan 3;45(1):72-89. doi: 10.1021/jm0101141. J Med Chem. 2002. PMID: 11754580

3

Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Freer ST, Rose PW. Verkhivker GM, et al. Among authors: rose pw. Curr Opin Struct Biol. 2002 Apr;12(2):197-203. doi: 10.1016/s0959-440x(02)00310-x. Curr Opin Struct Biol. 2002. PMID: 11959497 Review.

4

Computational detection of the binding-site hot spot at the remodeled human growth hormone-receptor interface.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Freer ST, Rose PW. Verkhivker GM, et al. Among authors: rose pw. Proteins. 2003 Nov 1;53(2):201-19. doi: 10.1002/prot.10456. Proteins. 2003. PMID: 14517972

5

Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: structural analysis of the peptide complexes with SH2 domains.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Schaffer L, Arthurs S, Colson AB, Freer ST, Larson V, Luty BA, Marrone T, Rose PW. Verkhivker GM, et al. Among authors: rose pw. Proteins. 2001 Dec 1;45(4):456-70. doi: 10.1002/prot.10019. Proteins. 2001. PMID: 11746693

6

Thermodynamics and kinetics of ligand-protein binding studied with the weighted histogram analysis method and simulated annealing.

Bouzida D, Arthurs S, Colson AB, Freer ST, Gehlhaar DK, Larson V, Luty BA, Rejto PA, Rose PW, Verkhivker GM. Bouzida D, et al. Among authors: rose pw. Pac Symp Biocomput. 1999:426-37. doi: 10.1142/9789814447300_0042. Pac Symp Biocomput. 1999. PMID: 10380216 Free article.

7

The need for scientific software engineering in the pharmaceutical industry.

Luty B, Rose PW. Luty B, et al. Among authors: rose pw. J Comput Aided Mol Des. 2017 Mar;31(3):301-304. doi: 10.1007/s10822-016-9997-x. Epub 2016 Dec 19. J Comput Aided Mol Des. 2017. PMID: 27995514

8

Simulating disorder-order transitions in molecular recognition of unstructured proteins: where folding meets binding.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Freer ST, Rose PW. Verkhivker GM, et al. Among authors: rose pw. Proc Natl Acad Sci U S A. 2003 Apr 29;100(9):5148-53. doi: 10.1073/pnas.0531373100. Epub 2003 Apr 15. Proc Natl Acad Sci U S A. 2003. PMID: 12697905 Free PMC article.

9

Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions.

Verkhivker GM, Rejto PA, Bouzida D, Arthurs S, Colson AB, Freer ST, Gehlhaar DK, Larson V, Luty BA, Marrone T, Rose PW. Verkhivker GM, et al. Among authors: rose pw. J Mol Recognit. 1999 Nov-Dec;12(6):371-89. doi: 10.1002/(SICI)1099-1352(199911/12)12:6<371::AID-JMR479>3.0.CO;2-O. J Mol Recognit. 1999. PMID: 10611647 Review.

10

Deciphering common failures in molecular docking of ligand-protein complexes.

Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Arthurs S, Colson AB, Freer ST, Larson V, Luty BA, Marrone T, Rose PW. Verkhivker GM, et al. Among authors: rose pw. J Comput Aided Mol Des. 2000 Nov;14(8):731-51. doi: 10.1023/a:1008158231558. J Comput Aided Mol Des. 2000. PMID: 11131967

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