Wallrapp FH - Search Results

1

Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach.

Tian BX, Wallrapp FH, Holiday GL, Chow JY, Babbitt PC, Poulter CD, Jacobson MP. Tian BX, et al. Among authors: wallrapp fh. PLoS Comput Biol. 2014 Oct 9;10(10):e1003874. doi: 10.1371/journal.pcbi.1003874. eCollection 2014 Oct. PLoS Comput Biol. 2014. PMID: 25299649 Free PMC article.

2

Prediction of function for the polyprenyl transferase subgroup in the isoprenoid synthase superfamily.

Wallrapp FH, Pan JJ, Ramamoorthy G, Almonacid DE, Hillerich BS, Seidel R, Patskovsky Y, Babbitt PC, Almo SC, Jacobson MP, Poulter CD. Wallrapp FH, et al. Proc Natl Acad Sci U S A. 2013 Mar 26;110(13):E1196-202. doi: 10.1073/pnas.1300632110. Epub 2013 Mar 14. Proc Natl Acad Sci U S A. 2013. PMID: 23493556 Free PMC article.

3

Predicting enzyme-substrate specificity with QM/MM methods: a case study of the stereospecificity of (D)-glucarate dehydratase.

Tian B, Wallrapp F, Kalyanaraman C, Zhao S, Eriksson LA, Jacobson MP. Tian B, et al. Biochemistry. 2013 Aug 20;52(33):5511-3. doi: 10.1021/bi400546j. Epub 2013 Aug 9. Biochemistry. 2013. PMID: 23901785 Free PMC article.

4

Identification of amino acid networks governing catalysis in the closed complex of class I terpene synthases.

Schrepfer P, Buettner A, Goerner C, Hertel M, van Rijn J, Wallrapp F, Eisenreich W, Sieber V, Kourist R, Brück T. Schrepfer P, et al. Proc Natl Acad Sci U S A. 2016 Feb 23;113(8):E958-67. doi: 10.1073/pnas.1519680113. Epub 2016 Feb 3. Proc Natl Acad Sci U S A. 2016. PMID: 26842837 Free PMC article.

5

Identification, characterization and molecular adaptation of class I redox systems for the production of hydroxylated diterpenoids.

Görner C, Schrepfer P, Redai V, Wallrapp F, Loll B, Eisenreich W, Haslbeck M, Brück T. Görner C, et al. Microb Cell Fact. 2016 May 23;15:86. doi: 10.1186/s12934-016-0487-6. Microb Cell Fact. 2016. PMID: 27216162 Free PMC article.

6

In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c.

Wallrapp FH, Voityuk AA, Guallar V. Wallrapp FH, et al. PLoS Comput Biol. 2013;9(3):e1002990. doi: 10.1371/journal.pcbi.1002990. Epub 2013 Mar 21. PLoS Comput Biol. 2013. PMID: 23555224 Free PMC article.

7

Mapping protein electron transfer pathways with QM/MM methods.

Guallar V, Wallrapp F. Guallar V, et al. J R Soc Interface. 2008 Dec 6;5 Suppl 3(Suppl 3):S233-9. doi: 10.1098/rsif.2008.0061.focus. J R Soc Interface. 2008. PMID: 18445553 Free PMC article.

8

Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway.

Wallrapp F, Masone D, Guallar V. Wallrapp F, et al. J Phys Chem A. 2008 Dec 18;112(50):12989-94. doi: 10.1021/jp803538u. J Phys Chem A. 2008. PMID: 18823106

9

QM/MM methods: looking inside heme proteins biochemistry.

Guallar V, Wallrapp FH. Guallar V, et al. Among authors: wallrapp fh. Biophys Chem. 2010 Jun;149(1-2):1-11. doi: 10.1016/j.bpc.2010.03.010. Epub 2010 Mar 20. Biophys Chem. 2010. PMID: 20400222 Review.

10

Temperature Effects on Donor-Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study.

Wallrapp FH, Voityuk AA, Guallar V. Wallrapp FH, et al. J Chem Theory Comput. 2010 Oct 12;6(10):3241-8. doi: 10.1021/ct100363e. J Chem Theory Comput. 2010. PMID: 26616786

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