Glycolipids are the most complex lipid type in cell membranes, characterized by a great diversity of different structures and functions. The underlying atomistic/molecular interactions and mechanisms associated with these functions are not well understood. Here we discuss how atomistic and molecular simulations can be used to shed light on the role of glycolipids in membrane structure and dynamics, receptor function, and other phenomena related to emergence of diseases such as Parkinson's. The cases we discuss highlight the challenge to understand how glycolipids function in cell membranes, and the significant added value that one would gain by bridging molecular simulations with experiments. This article is part of a Special Issue entitled Tools to study lipid functions. (C) 2014 Elsevier B.V. All rights reserved.
B B a - Molecular and Cell Biology of Lipids, 2014, Vol 1841, Issue 8, p. 1130-1145
Molecular dynamics simulation Computer simulation Carbohydrate Lipid Glyco Glycosphingolipid ATOM FORCE-FIELD HUMAN PRION PROTEIN DYNAMICS SIMULATIONS LIPID-BILAYERS CHOLERA-TOXIN BIOMOLECULAR SIMULATIONS ELECTROSTATIC INTERACTIONS PHOSPHOLIPID-MEMBRANES BIOLOGICAL-MEMBRANES CONSTANT-PRESSURE