Marrink SJ - Search Results

1

Enantioselective enzymes by computational design and in silico screening.

Wijma HJ, Floor RJ, Bjelic S, Marrink SJ, Baker D, Janssen DB. Wijma HJ, et al. Among authors: marrink sj. Angew Chem Int Ed Engl. 2015 Mar 16;54(12):3726-30. doi: 10.1002/anie.201411415. Epub 2015 Feb 4. Angew Chem Int Ed Engl. 2015. PMID: 25651000

2

Computational Prediction of ω-Transaminase Specificity by a Combination of Docking and Molecular Dynamics Simulations.

Ramírez-Palacios C, Wijma HJ, Thallmair S, Marrink SJ, Janssen DB. Ramírez-Palacios C, et al. Among authors: marrink sj. J Chem Inf Model. 2021 Nov 22;61(11):5569-5580. doi: 10.1021/acs.jcim.1c00617. Epub 2021 Oct 15. J Chem Inf Model. 2021. PMID: 34653331 Free PMC article.

3

Computationally designed libraries for rapid enzyme stabilization.

Wijma HJ, Floor RJ, Jekel PA, Baker D, Marrink SJ, Janssen DB. Wijma HJ, et al. Among authors: marrink sj. Protein Eng Des Sel. 2014 Feb;27(2):49-58. doi: 10.1093/protein/gzt061. Epub 2014 Jan 8. Protein Eng Des Sel. 2014. PMID: 24402331 Free PMC article.

4

Computationally efficient and accurate enantioselectivity modeling by clusters of molecular dynamics simulations.

Wijma HJ, Marrink SJ, Janssen DB. Wijma HJ, et al. Among authors: marrink sj. J Chem Inf Model. 2014 Jul 28;54(7):2079-92. doi: 10.1021/ci500126x. Epub 2014 Jun 30. J Chem Inf Model. 2014. PMID: 24916632

5

Computational library design for increasing haloalkane dehalogenase stability.

Floor RJ, Wijma HJ, Colpa DI, Ramos-Silva A, Jekel PA, Szymański W, Feringa BL, Marrink SJ, Janssen DB. Floor RJ, et al. Among authors: marrink sj. Chembiochem. 2014 Jul 21;15(11):1660-72. doi: 10.1002/cbic.201402128. Epub 2014 Jun 27. Chembiochem. 2014. PMID: 24976371

6

Ironing out their differences: dissecting the structural determinants of a phenylalanine aminomutase and ammonia lyase.

Heberling MM, Masman MF, Bartsch S, Wybenga GG, Dijkstra BW, Marrink SJ, Janssen DB. Heberling MM, et al. Among authors: marrink sj. ACS Chem Biol. 2015 Apr 17;10(4):989-97. doi: 10.1021/cb500794h. Epub 2015 Jan 20. ACS Chem Biol. 2015. PMID: 25494407

7

Computational Redesign of an ω-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines.

Meng Q, Ramírez-Palacios C, Capra N, Hooghwinkel ME, Thallmair S, Rozeboom HJ, Thunnissen AWH, Wijma HJ, Marrink SJ, Janssen DB. Meng Q, et al. Among authors: marrink sj. ACS Catal. 2021 Sep 3;11(17):10733-10747. doi: 10.1021/acscatal.1c02053. Epub 2021 Aug 13. ACS Catal. 2021. PMID: 34504735 Free PMC article.

8

Computational 'microscopy' of cellular membranes.

Ingólfsson HI, Arnarez C, Periole X, Marrink SJ. Ingólfsson HI, et al. Among authors: marrink sj. J Cell Sci. 2016 Jan 15;129(2):257-68. doi: 10.1242/jcs.176040. Epub 2016 Jan 7. J Cell Sci. 2016. PMID: 26743083 Free article. Review.

9

In silico design of robust bolalipid membranes.

Bulacu M, Périole X, Marrink SJ. Bulacu M, et al. Among authors: marrink sj. Biomacromolecules. 2012 Jan 9;13(1):196-205. doi: 10.1021/bm201454j. Epub 2011 Dec 1. Biomacromolecules. 2012. PMID: 22103705

10

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations.

Wassenaar TA, Ingólfsson HI, Böckmann RA, Tieleman DP, Marrink SJ. Wassenaar TA, et al. Among authors: marrink sj. J Chem Theory Comput. 2015 May 12;11(5):2144-55. doi: 10.1021/acs.jctc.5b00209. Epub 2015 Apr 24. J Chem Theory Comput. 2015. PMID: 26574417

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