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Items: 7


Chiral switching in biomineral suprastructures induced by homochiral l-amino acid.

Jiang W, Pacella MS, Vali H, Gray JJ, McKee MD.

Sci Adv. 2018 Aug 1;4(8):eaas9819. doi: 10.1126/sciadv.aas9819. eCollection 2018 Aug.


Nanostructure, osteopontin, and mechanical properties of calcitic avian eggshell.

Athanasiadou D, Jiang W, Goldbaum D, Saleem A, Basu K, Pacella MS, Böhm CF, Chromik RR, Hincke MT, Rodríguez-Navarro AB, Vali H, Wolf SE, Gray JJ, Bui KH, McKee MD.

Sci Adv. 2018 Mar 30;4(3):eaar3219. doi: 10.1126/sciadv.aar3219. eCollection 2018 Mar.


A Parametric Rosetta Energy Function Analysis with LK Peptides on SAM Surfaces.

Lubin JH, Pacella MS, Gray JJ.

Langmuir. 2018 May 8;34(18):5279-5289. doi: 10.1021/acs.langmuir.8b00212. Epub 2018 Apr 26.


The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design.

Alford RF, Leaver-Fay A, Jeliazkov JR, O'Meara MJ, DiMaio FP, Park H, Shapovalov MV, Renfrew PD, Mulligan VK, Kappel K, Labonte JW, Pacella MS, Bonneau R, Bradley P, Dunbrack RL Jr, Das R, Baker D, Kuhlman B, Kortemme T, Gray JJ.

J Chem Theory Comput. 2017 Jun 13;13(6):3031-3048. doi: 10.1021/acs.jctc.7b00125. Epub 2017 May 12.


Chiral acidic amino acids induce chiral hierarchical structure in calcium carbonate.

Jiang W, Pacella MS, Athanasiadou D, Nelea V, Vali H, Hazen RM, Gray JJ, McKee MD.

Nat Commun. 2017 Apr 13;8:15066. doi: 10.1038/ncomms15066.


Using the RosettaSurface algorithm to predict protein structure at mineral surfaces.

Pacella MS, Koo da CE, Thottungal RA, Gray JJ.

Methods Enzymol. 2013;532:343-66. doi: 10.1016/B978-0-12-416617-2.00016-3. Review.


Extending RosettaDock with water, sugar, and pH for prediction of complex structures and affinities for CAPRI rounds 20-27.

Kilambi KP, Pacella MS, Xu J, Labonte JW, Porter JR, Muthu P, Drew K, Kuroda D, Schueler-Furman O, Bonneau R, Gray JJ.

Proteins. 2013 Dec;81(12):2201-9. doi: 10.1002/prot.24425. Epub 2013 Oct 17.

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