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  • Carbohydrates play a pivotal role in a plethora of the biological processes as they are ubiquitously present in all cells in the variety of forms such as glycoproteins, proteoglycans and glycolipids collectively called as glyco-conjugates. Glyco-conjugates carry the necessary information for cell-cell recognition1 and their function is quite diverse and vital for the cell. These glyco-conjugates are formed by the sequential action of glycosyltransferases (GTase) which add saccharides onto proteins, lipids etc.2 Our present study is focused on the exploring the reaction mechanisms of O-GlcNAcylation process, where GlcNAc is transferred to –OH group of Ser/Thr of the proteins. The aim of the study is to find the most probable reaction pathways and corresponding transition states. Several mechanisms for the OGT glycosyltransferase are already proposed on similar systems (Figure 1).
  • Carbohydrates play a pivotal role in a plethora of the biological processes as they are ubiquitously present in all cells in the variety of forms such as glycoproteins, proteoglycans and glycolipids collectively called as glyco-conjugates. Glyco-conjugates carry the necessary information for cell-cell recognition1 and their function is quite diverse and vital for the cell. These glyco-conjugates are formed by the sequential action of glycosyltransferases (GTase) which add saccharides onto proteins, lipids etc.2 Our present study is focused on the exploring the reaction mechanisms of O-GlcNAcylation process, where GlcNAc is transferred to –OH group of Ser/Thr of the proteins. The aim of the study is to find the most probable reaction pathways and corresponding transition states. Several mechanisms for the OGT glycosyltransferase are already proposed on similar systems (Figure 1). (en)
Title
  • Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics
  • Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics (en)
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  • Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics
  • Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics (en)
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  • RIV/00216224:14740/13:00072706!RIV14-MSM-14740___
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  • RIV/00216224:14740/13:00072706
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  • glycosyltransferases; qmmm; reaction mechanism; cpmd (en)
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  • [52BD8AD5E2F9]
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  • Koča, Jaroslav
  • Kozmon, Stanislav
  • Tvaroška, Igor
  • Kumari, Manju
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  • 14740
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