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The PROCAM experience and pathophysiological implications for reverse cholesterol transport","volume":"124","author":"G Assmann","year":"1996","journal-title":"Atherosclerosis"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1016\/0002-9343(77)90874-9","article-title":"High density lipoprotein as a protective factor against coronary heart disease: The Framingham study","volume":"62","author":"T Gordon","year":"1977","journal-title":"Am J Med"},{"key":"ref11","doi-asserted-by":"crossref","first-page":"2109","DOI":"10.1056\/NEJMoa0706628","article-title":"Effects of torcetrapib in patients at high risk for coronary events","volume":"357","author":"BJ Barter","year":"2007","journal-title":"New Engl J Med"},{"key":"ref12","unstructured":"Miller R (2012) Roche stops dalcetrapib trial for lack of benefit. Heartwire 07 May 2012. Available: <ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" ext-link-type=\"uri\" xlink:href=\"http:\/\/www.heartconnect.com\/news-articles\/595-roche-stops-dalcetrapib-trial-for-lack-of-benefit\/portal\" xlink:type=\"simple\">www.heartconnect.com\/news-articles\/595-roche-stops-dalcetrapib-trial-for-lack-of-benefit\/portal<\/ext-link>. Accessed 15 July 2013."},{"key":"ref13","doi-asserted-by":"crossref","first-page":"2406","DOI":"10.1056\/NEJMoa1009744","article-title":"Safety of anacetrapib in patients with or at high risk for coronary heart disease","volume":"363","author":"CP Cannon","year":"2010","journal-title":"New Engl J Med"},{"key":"ref14","doi-asserted-by":"crossref","first-page":"2099","DOI":"10.1001\/jama.2011.1649","article-title":"Effects of the CETP inhibitor evacetrapib administered as monotherapy or in combination with statins on HDL and LDL cholesterol: A randomized controlled trial","volume":"306","author":"SJ Nicholls","year":"2011","journal-title":"J Am Med Assoc"},{"key":"ref15","first-page":"980","article-title":"Anacetrapib, a cholesterol ester transfer protein (CETP) inhibitor for the treatment of atherosclerosis","volume":"10","author":"D Masson","year":"2009","journal-title":"Curr Opin Investig Drugs"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"2739","DOI":"10.1194\/jlr.M007468","article-title":"Biochemical characterization of cholesteryl ester transfer protein inhibitors","volume":"51","author":"M Ranalletta","year":"2010","journal-title":"J Lipid Res"},{"key":"ref17","doi-asserted-by":"crossref","first-page":"37321","DOI":"10.1074\/jbc.M112.380063","article-title":"Crystal structures of cholesteryl ester transfer protein in complex with inhibitors","volume":"287","author":"S Liu","year":"2012","journal-title":"J Biol Chem"},{"key":"ref18","doi-asserted-by":"crossref","first-page":"1259","DOI":"10.1002\/bmc.2907","article-title":"Review of the quantitative analysis of cholesteryl ester transfer protein inhibitors","volume":"27","author":"R Mullangi","year":"2013","journal-title":"Biomed Chromatogr"},{"key":"ref19","doi-asserted-by":"crossref","first-page":"e12811","DOI":"10.1371\/journal.pone.0012811","article-title":"Triglyceride blisters in lipid bilayers: Implications for lipid droplet biogenesis and the mobile lipid signal in cancer cell membranes","volume":"5","author":"H Khandelia","year":"2010","journal-title":"PLoS One"},{"key":"ref20","doi-asserted-by":"crossref","first-page":"2306","DOI":"10.1529\/biophysj.107.115857","article-title":"Structure of spheroidal HDL particles revealed by combined atomistic and coarse-grained simulations","volume":"94","author":"A Catte","year":"2008","journal-title":"Biophys J"},{"key":"ref21","doi-asserted-by":"crossref","first-page":"8135","DOI":"10.1039\/c1sm05367a","article-title":"Low density lipoprotein: Structure, dynamics, and interactions of apoB-100 with lipids","volume":"7","author":"T Murtola","year":"2011","journal-title":"Soft Matter"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1016\/S0959-440X(98)80118-8","article-title":"The implications of the structure of the bactericidal\/permeability-increasing protein on the lipid-transfer function of the cholesteryl ester transfer protein","volume":"8","author":"C Bruce","year":"1998","journal-title":"Curr Opin Struct Biol"},{"key":"ref23","doi-asserted-by":"crossref","first-page":"29588","DOI":"10.1016\/S0021-9258(18)43920-8","article-title":"Interfacial properties of recombinant human cholesterol ester transfer protein","volume":"269","author":"RB Weinberg","year":"1994","journal-title":"J Biol Chem"},{"key":"ref24","doi-asserted-by":"crossref","first-page":"2782","DOI":"10.1016\/S0021-9258(17)30141-2","article-title":"Interaction of cholesteryl ester exchange protein with human plasma lipoproteins and phospholipid vesicles","volume":"254","author":"NM Pattnaik","year":"1979","journal-title":"J Biol Chem"},{"key":"ref25","doi-asserted-by":"crossref","first-page":"4880","DOI":"10.1021\/jm200484c","article-title":"Biphenyl-substituted oxazolidinones as cholesteryl ester transfer protein inhibitors: Modifications of the oxazolidinone ring leading to the discovery of anacetrapib","volume":"54","author":"CJ Smith","year":"2011","journal-title":"J Med Chem"},{"key":"ref26","doi-asserted-by":"crossref","first-page":"1657","DOI":"10.1021\/ja00214a001","article-title":"The OPLS potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin","volume":"110","author":"WL Jorgensen","year":"1988","journal-title":"J Am Chem Soc"},{"key":"ref27","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids","volume":"118","author":"WL Jorgensen","year":"1996","journal-title":"J Am Chem Soc"},{"key":"ref28","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/S0166-1280(97)00237-6","article-title":"Development of an all-atom for field for heterocycles. Properties of liquid pyridine and diazenes","volume":"424","author":"WL Jorgensen","year":"1998","journal-title":"J Mol Struct (THEOCHEM)"},{"key":"ref29","doi-asserted-by":"crossref","first-page":"8049","DOI":"10.1021\/jp981200o","article-title":"Development of an all-atom force field for heterocycles. Properties of liquid pyrrole, furan, diazoles and oxazoles","volume":"102","author":"WL Jorgensen","year":"1998","journal-title":"J Phys Chem B"},{"key":"ref30","doi-asserted-by":"crossref","first-page":"4827","DOI":"10.1021\/ja984106u","article-title":"OPLS all-atom model for amines: Resolution of the amine hydration problem","volume":"121","author":"RC Rizzo","year":"1999","journal-title":"J Am Chem"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"1340","DOI":"10.1002\/jcc.1092","article-title":"Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field","volume":"22","author":"MLP Price","year":"2001","journal-title":"J Comp Chem"},{"key":"ref32","doi-asserted-by":"crossref","first-page":"4118","DOI":"10.1021\/jp004071w","article-title":"Perfluoroalkanes: Conformational analysis and liquid-state properties from AB initio and Monte Carlo calculations","volume":"105","author":"EK Watkins","year":"2001","journal-title":"J Phys Chem A"},{"key":"ref33","doi-asserted-by":"crossref","first-page":"6474","DOI":"10.1021\/jp003919d","article-title":"Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides","volume":"105","author":"G Kaminski","year":"2001","journal-title":"J Phys Chem B"},{"key":"ref34","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1021\/ct200908r","article-title":"Optimization of the OPLS-AA force field for long hydrocarbons","volume":"8","author":"SWI Siu","year":"2012","journal-title":"J Chem Theory Comput"},{"key":"ref35","doi-asserted-by":"crossref","first-page":"3118","DOI":"10.1016\/S0006-3495(00)76546-5","article-title":"Molecular dynamics generation of nonarbitrary membrane models reveals lipid orientational correlations","volume":"79","author":"Y Takaoka","year":"2000","journal-title":"Biophys J"},{"key":"ref36","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","article-title":"A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model","volume":"97","author":"CI Bayly","year":"1993","journal-title":"J Phys Chem"},{"key":"ref37","doi-asserted-by":"crossref","first-page":"7821","DOI":"10.1039\/c0cp00111b","article-title":"The R.E.D. tools: Advances in RESP and ESP charge deviation and force field library building","volume":"12","author":"FY Dupradeau","year":"2010","journal-title":"Phys Chem Phys"},{"key":"ref38","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, <etal>et al<\/etal>.. (2009) Official Gaussian 09 literature citation. Available: <ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" ext-link-type=\"uri\" xlink:href=\"http:\/\/www.gaussian.com\/g_tech\/g_ur\/m_citation.htm\" xlink:type=\"simple\">www.gaussian.com\/g_tech\/g_ur\/m_citation.htm<\/ext-link>. Accessed 09 October 2014."},{"key":"ref39","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"WL Jorgensen","year":"1983","journal-title":"J Chem Phys"},{"key":"ref40","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"O Trott","year":"2010","journal-title":"J Comput Chem"},{"key":"ref41","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","article-title":"GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation","volume":"4","author":"B Hess","year":"2008","journal-title":"J Chem Theory Comput"},{"key":"ref42","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distributions","volume":"31","author":"WG Hoover","year":"1985","journal-title":"Phys Rev"},{"key":"ref43","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions in single crystals: A new molecular dynamics method","volume":"52","author":"M Parrinello","year":"1981","journal-title":"J Appl Phys"},{"key":"ref44","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: A linear constraint solver for molecular simulations","volume":"18","author":"B Hess","year":"1997","journal-title":"J Comput Chem"},{"key":"ref45","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/0010-4655(96)00016-1","article-title":"Ewald summation techniques in perspective: A survey","volume":"95","author":"AY Toukmaji","year":"1996","journal-title":"Comput Phys Commun"},{"key":"ref46","first-page":"253","article-title":"Ewald summation","volume":"369","author":"PP Ewald","year":"1921","journal-title":"Ann Phys"},{"key":"ref47","doi-asserted-by":"crossref","first-page":"2577","DOI":"10.1002\/bip.360221211","article-title":"Dictionary of protein secondary structure: Pattern recognition of hydrogen-bonded and geometrical features","volume":"22","author":"W Kabsch","year":"1983","journal-title":"Biopolymers"},{"key":"ref48","doi-asserted-by":"crossref","first-page":"1011","DOI":"10.1002\/jcc.540130812","article-title":"The weighted histogram analysis method for free-energy calculations on biomolecules. 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