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@proceedings{1170168,
author = {Kumari, Manju and Kozmon, Stanislav and Tvaroška, Igor and Koča, Jaroslav},
booktitle = {CPMD-Meeting 2013},
keywords = {glycosyltransferases; qmmm; reaction mechanism; cpmd},
language = {eng},
title = {Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics},
year = {2013}
}
TY - CONF
ID - 1170168
AU - Kumari, Manju - Kozmon, Stanislav - Tvaroška, Igor - Koča, Jaroslav
PY - 2013
TI - Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics
KW - glycosyltransferases
KW - qmmm
KW - reaction mechanism
KW - cpmd
N2 - 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).3 The O-glycosylation reaction can utilize 1) HIS aminoacid residue as catalytic base,3a 2) alpha-phosphate as base,3b and 3) water molecule for shunting proton out of the active site.3c The hybrid QM/MM method was used to model the proposed GTase mechanisms using the CPMD software package. The reaction events are being enhanced by the metadynamics approach. The obtained results will be presented.
ER -
KUMARI, Manju, Stanislav KOZMON, Igor TVAROŠKA a Jaroslav KOČA. Exploring the reaction mechanism for OGT glycosyltransferase using QM/MM molecular dynamics. In \textit{CPMD-Meeting 2013}. 2013.
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