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2010 – 2019
- 2015
[j5]Chaitanya A. K. Koppisetty, Martin Frank
, Alexander Lyubartsev, Per-Georg Nyholm:
Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations. J. Comput. Aided Mol. Des. 29(1): 13-21 (2015)- 2013
- [j4]Chaitanya A. K. Koppisetty, Martin Frank, Graham J. L. Kemp, Per-Georg Nyholm:
Computation of Binding Energies Including Their Enthalpy and Entropy Components for Protein-Ligand Complexes Using Support Vector Machines. J. Chem. Inf. Model. 53(10): 2559-2570 (2013) - 2010
- [j3]Chaitanya A. K. Koppisetty, Waqas Nasir, Francesco Strino, Gustaf E. Rydell, Göran Larson, Per-Georg Nyholm:
Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding data. J. Comput. Aided Mol. Des. 24(5): 423-431 (2010) - [j2]Francesco Strino, Jenn-Huei Lii, Chaitanya A. K. Koppisetty, Per-Georg Nyholm, Hans-Joachim Gabius:
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. J. Comput. Aided Mol. Des. 24(12): 1009-1021 (2010)
2000 – 2009
- 2009
- [j1]Francesco Strino, Jenn-Huei Lii, Hans-Joachim Gabius, Per-Georg Nyholm:
Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4: implications for design of non-hydrolysable mimetics. J. Comput. Aided Mol. Des. 23(12): 845-852 (2009)
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