Per-Georg Nyholm - researchr alias

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Viewing Publication 1 - 5 from 5

2015

Binding energy calculations for hevein-carbohydrate interactions using expanded ensemble molecular dynamics simulationsChaitanya A. K. Koppisetty, Martin Frank, Alexander Lyubartsev, Per-Georg Nyholm. jcamd, 29(1):13-21, 2015. [doi]

2013

Computation of Binding Energies Including Their Enthalpy and Entropy Components for Protein-Ligand Complexes Using Support Vector MachinesChaitanya A. K. Koppisetty, Martin Frank, Graham J. L. Kemp, Per-Georg Nyholm. jcisd, 53(10):2559-2570, 2013. [doi]

2010

Computational studies on the interaction of ABO-active saccharides with the norovirus VA387 capsid protein can explain experimental binding dataChaitanya A. K. Koppisetty, Waqas Nasir, Francesco Strino, Gustaf E. Rydell, Göran Larson, Per-Georg Nyholm. jcamd, 24(5):423-431, 2010. [doi]

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 bioactivityFrancesco Strino, Jenn-Huei Lii, Chaitanya A. K. Koppisetty, Per-Georg Nyholm, Hans-Joachim Gabius. jcamd, 24(12):1009-1021, 2010. [doi]

2009

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 mimeticsFrancesco Strino, Jenn-Huei Lii, Hans-Joachim Gabius, Per-Georg Nyholm. jcamd, 23(12):845-852, 2009. [doi]

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