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Phosphatidylinositol phosphates (PIPs) are membrane phospholipids that playcrucial roles in a wide range of cellular functions. However, there is a dearthof experimental data in the literature on PIPs because their investigations arenot always feasible and often prohibitively expensive. Hence, there is greatinterest in using computational simulations to study the structures,transitions, and interactions of PIP-containing membranes. Assisted ModelBuilding with Energy Refinement (AMBER) is a molecular dynamics program withvalidated force fields parameterized for a range of lipid types. Thedevelopment of AMBER's Lipid force fields is a continuous process with ongoingwork in both improving the accuracy of the simulated result and extending theforce field with diverse lipid types. The research conducted for this workrepresents the first attempt to parameterize PIPs using the protocols of thelatest Lipid21 force field.

A Computational Study and Parameterisation of Phosphatidylinositol Phosphates for Lipid Simulations with AMBER