Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics

@article{citeulike:3824069, abstract = {Steered molecular dynamics (SMD) simulations were employed to investigate the extraction step of the lipid head group cleavage reaction by human synovial phospholipase A2 (PLA2) by pulling a lipid molecule from a monolayer of dilauroyl-phosphatidyl-ethanolamin lipids into the active site of PLA2 and into the aqueous phase. The results of the simulations were compared to draw inferences about the forces that stabilize the lipids in the membrane and to understand the mechanism of lipid extraction by PLA2.}, author = {Stepaniants, Sergey and Izrailev, Sergei and Schulten, Klaus}, citeulike-article-id = {3824069}, doi = {10.1007/s008940050065}, journal = {Journal of Molecular Modeling}, keywords = {lipid, md, namd, pull, smd}, month = {December}, number = {12}, pages = {473--475}, posted-at = {2008-12-26 05:23:45}, priority = {2}, title = {Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics}, url = {http://dx.doi.org/10.1007/s008940050065}, volume = {3}, year = {1997} }

TY - JOUR ID - citeulike:3824069 L3 - citeulike-article-id:3824069 N2 - Steered molecular dynamics (SMD) simulations were employed to investigate the extraction step of the lipid head group cleavage reaction by human synovial phospholipase A2 (PLA2) by pulling a lipid molecule from a monolayer of dilauroyl-phosphatidyl-ethanolamin lipids into the active site of PLA2 and into the aqueous phase. The results of the simulations were compared to draw inferences about the forces that stabilize the lipids in the membrane and to understand the mechanism of lipid extraction by PLA2. IS - 12 JF - Journal of Molecular Modeling EP - 475 TI - Extraction of Lipids from Phospholipid Membranes by Steered Molecular Dynamics VL - 3 SP - 473 KW - lipid KW - md KW - namd KW - pull KW - smd AU - Stepaniants, Sergey AU - Izrailev, Sergei AU - Schulten, Klaus PY - 1997/12/01/ UR - http://dx.doi.org/10.1007/s008940050065 ER -