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@article{Madej:2015:10.1021/acs.jpcb.5b04924,
author = {Madej, BD and Gould, IR and Walker, RC},
doi = {10.1021/acs.jpcb.5b04924},
journal = {Journal of  Physical Chemistry B},
pages = {12424--12435},
title = {A parameterization of cholesterol for mixed lipid bilayer simulation within the amber lipid14 force field},
url = {http://dx.doi.org/10.1021/acs.jpcb.5b04924},
volume = {119},
year = {2015}
}

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TY  - JOUR
AB  - The Amber Lipid14 force field is expanded to include cholesterol parameters for all-atom cholesterol and lipid bilayer molecular dynamics simulations. The General Amber and Lipid14 force fields are used as a basis for assigning atom types and basic parameters. A new RESP charge derivation for cholesterol is presented, and tail parameters are adapted from Lipid14 alkane tails. 1,2-Dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayers are simulated at a range of cholesterol contents. Experimental bilayer structural properties are compared with bilayer simulations and are found to be in good agreement. With this parameterization, another component of complex membranes is available for molecular dynamics with the Amber Lipid14 force field.
AU  - Madej,BD
AU  - Gould,IR
AU  - Walker,RC
DO  - 10.1021/acs.jpcb.5b04924
EP  - 12435
PY  - 2015///
SN  - 1520-6106
SP  - 12424
TI  - A parameterization of cholesterol for mixed lipid bilayer simulation within the amber lipid14 force field
T2  - Journal of  Physical Chemistry B
UR  - http://dx.doi.org/10.1021/acs.jpcb.5b04924
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000361921400008&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
VL  - 119
ER  -

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