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. - Francesco Strino; Jenn-Huei Lii; Hans-Joachim Gabius; Per-Georg Nyholm (J. Comput. Aided Mol. Des., 2009)

Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding data. - Chaitanya A. K. Koppisetty; Waqas Nasir; Francesco Strino; Gustaf E. Rydell; Göran Larson; Per-Georg Nyholm (J. Comput. Aided Mol. Des., 2010)

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. - Francesco Strino; Jenn-Huei Lii; Chaitanya A. K. Koppisetty; Per-Georg Nyholm; Hans-Joachim Gabius (J. Comput. Aided Mol. Des., 2010)

Computation of Binding Energies Including Their Enthalpy and Entropy Components for Protein-Ligand Complexes Using Support Vector Machines. - Chaitanya A. K. Koppisetty; Martin Frank; Graham J. L. Kemp; Per-Georg Nyholm (J. Chem. Inf. Model., 2013)

Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulations. - Chaitanya A. K. Koppisetty; Martin Frank; Alexander Lyubartsev 001; Per-Georg Nyholm (J. Comput. Aided Mol. Des., 2015)