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Outcomes of the EMDataResource Cryo-EM Ligand Modeling Challenge.
Lawson CL, Kryshtafovych A, Pintilie GD, Burley SK, Černý J, Chen VB, Emsley P, Gobbi A, Joachimiak A, Noreng S, Prisant M, Read RJ, Richardson JS, Rohou AL, Schneider B, Sellers BD, Shao C, Sourial E, Williams CI, Williams CJ, Yang Y, Abbaraju V, Afonine PV, Baker ML, Bond PS, Blundell TL, Burnley T, Campbell A, Cao R, Cheng J, Chojnowski G, Cowtan KD, DiMaio F, Esmaeeli R, Giri N, Grubmüller H, Hoh SW, Hou J, Hryc CF, Hunte C, Igaev M, Joseph AP, Kao WC, Kihara D, Kumar D, Lang L, Lin S, Maddhuri Venkata Subramaniya SR, Mittal S, Mondal A, Moriarty NW, Muenks A, Murshudov GN, Nicholls RA, Olek M, Palmer CM, Perez A, Pohjolainen E, Pothula KR, Rowley CN, Sarkar D, Schäfer LU, Schlicksup CJ, Schröder GF, Shekhar M, Si D, Singharoy A, Sobolev OV, Terashi G, Vaiana AC, Vedithi SC, Verburgt J, Wang X, Warshamanage R, Winn MD, Weyand S, Yamashita K, Zhao M, Schmid MF, Berman HM, Chiu W. Lawson CL, et al. Among authors: singharoy a. Res Sq [Preprint]. 2024 Jan 25:rs.3.rs-3864137. doi: 10.21203/rs.3.rs-3864137/v1. Res Sq. 2024. PMID: 38343795 Free PMC article. Preprint.
xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures.
McGreevy R, Singharoy A, Li Q, Zhang J, Xu D, Perozo E, Schulten K. McGreevy R, et al. Among authors: singharoy a. Acta Crystallogr D Biol Crystallogr. 2014 Sep;70(Pt 9):2344-55. doi: 10.1107/S1399004714013856. Epub 2014 Aug 29. Acta Crystallogr D Biol Crystallogr. 2014. PMID: 25195748 Free PMC article.
Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles.
Liu Y, Singharoy A, Mayne CG, Sengupta A, Raghavachari K, Schulten K, Flood AH. Liu Y, et al. Among authors: singharoy a. J Am Chem Soc. 2016 Apr 13;138(14):4843-4851. doi: 10.1021/jacs.6b00712. Epub 2016 Apr 5. J Am Chem Soc. 2016. PMID: 27014837 Free PMC article.
Multiscale simulation of microbe structure and dynamics.
Joshi H, Singharoy A, Sereda YV, Cheluvaraja SC, Ortoleva PJ. Joshi H, et al. Among authors: singharoy a. Prog Biophys Mol Biol. 2011 Oct;107(1):200-17. doi: 10.1016/j.pbiomolbio.2011.07.006. Epub 2011 Jul 23. Prog Biophys Mol Biol. 2011. PMID: 21802438 Free PMC article.
66 results