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Year Number of Results
2009 1
2010 2
2012 1
2013 1
2014 1
2015 1
2020 0
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Page 1
Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations.
Koppisetty CA, Frank M, Lyubartsev AP, Nyholm PG. Koppisetty CA, et al. J Comput Aided Mol Des. 2015 Jan;29(1):13-21. doi: 10.1007/s10822-014-9792-5. Epub 2014 Nov 29. J Comput Aided Mol Des. 2015. PMID: 25432318
Lewis histo-blood group α1,3/α1,4 fucose residues may both mediate binding to GII.4 noroviruses.
Nasir W, Frank M, Koppisetty CA, Larson G, Nyholm PG. Nasir W, et al. Among authors: koppisetty ca. Glycobiology. 2012 Sep;22(9):1163-72. doi: 10.1093/glycob/cws084. Epub 2012 May 15. Glycobiology. 2012. PMID: 22589081
Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines.
Koppisetty CA, Frank M, Kemp GJ, Nyholm PG. Koppisetty CA, et al. J Chem Inf Model. 2013 Oct 28;53(10):2559-70. doi: 10.1021/ci400321r. Epub 2013 Oct 4. J Chem Inf Model. 2013. PMID: 24050538
Interaction of arylsulfatase-A (ASA) with its natural sulfoglycolipid substrates: a computational and site-directed mutagenesis study.
Schenk M, Koppisetty CA, Santos DC, Carmona E, Bhatia S, Nyholm PG, Tanphaichitr N. Schenk M, et al. Among authors: koppisetty ca. Glycoconj J. 2009 Nov;26(8):1029-45. doi: 10.1007/s10719-008-9222-9. Glycoconj J. 2009. PMID: 19381802
Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding data.
Koppisetty CA, Nasir W, Strino F, Rydell GE, Larson G, Nyholm PG. Koppisetty CA, et al. J Comput Aided Mol Des. 2010 May;24(5):423-31. doi: 10.1007/s10822-010-9353-5. Epub 2010 Apr 21. J Comput Aided Mol Des. 2010. PMID: 20407802
Selenoglycosides in silico: ab initio-derived reparameterization of MM4, conformational analysis using histo-blood group ABH antigens and lectin docking as indication for potential of bioactivity.
Strino F, Lii JH, Koppisetty CA, Nyholm PG, Gabius HJ. Strino F, et al. Among authors: koppisetty ca. J Comput Aided Mol Des. 2010 Dec;24(12):1009-21. doi: 10.1007/s10822-010-9392-y. Epub 2010 Oct 26. J Comput Aided Mol Des. 2010. PMID: 20976527