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Chaitanya A. K. Koppisetty

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2015
[j4]
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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
[j3]
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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
[j2]
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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)
[j1]
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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)

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