Roos K - Search Results

1

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.

Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder ED. Roos K, et al. J Chem Theory Comput. 2019 Mar 12;15(3):1863-1874. doi: 10.1021/acs.jctc.8b01026. Epub 2019 Mar 4. J Chem Theory Comput. 2019. PMID: 30768902

2

Potency prediction of β-secretase (BACE-1) inhibitors using density functional methods.

Roos K, Viklund J, Meuller J, Kaspersson K, Svensson M. Roos K, et al. J Chem Inf Model. 2014 Mar 24;54(3):818-25. doi: 10.1021/ci400374z. Epub 2014 Feb 24. J Chem Inf Model. 2014. PMID: 24456077

3

Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods.

Roos K, Hogner A, Ogg D, Packer MJ, Hansson E, Granberg KL, Evertsson E, Nordqvist A. Roos K, et al. J Comput Aided Mol Des. 2015 Dec;29(12):1109-22. doi: 10.1007/s10822-015-9880-1. Epub 2015 Nov 16. J Comput Aided Mol Des. 2015. PMID: 26572910

4

Density functional theory study of the manganese-containing ribonucleotide reductase from Chlamydia trachomatis: why manganese is needed in the active complex.

Roos K, Siegbahn PE. Roos K, et al. Biochemistry. 2009 Mar 10;48(9):1878-87. doi: 10.1021/bi801695d. Biochemistry. 2009. PMID: 19220003

5

Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein.

Griese JJ, Roos K, Cox N, Shafaat HS, Branca RM, Lehtiö J, Gräslund A, Lubitz W, Siegbahn PE, Högbom M. Griese JJ, et al. Among authors: roos k. Proc Natl Acad Sci U S A. 2013 Oct 22;110(43):17189-94. doi: 10.1073/pnas.1304368110. Epub 2013 Oct 7. Proc Natl Acad Sci U S A. 2013. PMID: 24101498 Free PMC article.

6

Activation of dimanganese class Ib ribonucleotide reductase by hydrogen peroxide: mechanistic insights from density functional theory.

Roos K, Siegbahn PE. Roos K, et al. Inorg Chem. 2013 Apr 15;52(8):4173-84. doi: 10.1021/ic3008427. Epub 2013 Mar 28. Inorg Chem. 2013. PMID: 23537220

7

Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis.

Roos K, Siegbahn PE. Roos K, et al. J Biol Inorg Chem. 2011 Apr;16(4):553-65. doi: 10.1007/s00775-011-0755-1. Epub 2011 Jan 22. J Biol Inorg Chem. 2011. PMID: 21258828

8

A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers.

Roos K, Siegbahn PE. Roos K, et al. J Biol Inorg Chem. 2012 Mar;17(3):363-73. doi: 10.1007/s00775-011-0858-8. Epub 2011 Nov 15. J Biol Inorg Chem. 2012. PMID: 22083102

9

Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins.

Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popović-Bijelić A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N. Shafaat HS, et al. Among authors: roos k. J Am Chem Soc. 2014 Sep 24;136(38):13399-409. doi: 10.1021/ja507435t. Epub 2014 Sep 15. J Am Chem Soc. 2014. PMID: 25153930

10

COX-3, a cyclooxygenase-1 variant inhibited by acetaminophen and other analgesic/antipyretic drugs: cloning, structure, and expression.

Chandrasekharan NV, Dai H, Roos KL, Evanson NK, Tomsik J, Elton TS, Simmons DL. Chandrasekharan NV, et al. Among authors: roos kl. Proc Natl Acad Sci U S A. 2002 Oct 15;99(21):13926-31. doi: 10.1073/pnas.162468699. Epub 2002 Sep 19. Proc Natl Acad Sci U S A. 2002. PMID: 12242329 Free PMC article.

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