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10.1021/ct500474a http://scihub22266oqcxt.onion/10.1021/ct500474a C4196741!4196741!25328498     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Chem+Theory+Comput 2014 ; 10 (10): 4730-44 Nephropedia Template TP {{tp|p=25328498|t=2014. Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems |pdf=|usr=}}{{25328498}} gab.com Text Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems JO: J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=25328498 #FOAvip We present a methodology to develop coarse-grained lipid models such that electrostatic interactions between the coarse-grained sites can be derived accurately from an all-atom molecular dynamics trajectory and expressed as an effective pairwise electrostatic potential with appropriate screening functions. The reference nonbonded forces from the all-atom trajectory are decomposed into separate electrostatic and van der Waals (vdW) forces, based on the multiscale coarse-graining method. The coarse-grained electrostatic potential is assumed to be a general function of unknown variables and the final site?site interactions are obtained variationally, where the residual of the electrostatic forces from the assumed field is minimized. The resulting electrostatic interactions are fitted to screened electrostatics functions, with a special treatment for distance-dependent dielectrics and screened dipole?dipole interactions. The vdW interactions are derived separately. The resulting charged hybrid coarse-graining method is applied to various solvent-free three-site models of anionic lipid systems. Twit Text FOAVip Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems ????J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=25328498 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25328498 #FOAvip English Wikipedia <ref>{{Cite pmid|25328498}}</ref> Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems #MMPMID25328498 Srivastava A; Voth GA J Chem Theory Comput 2014[Oct]; 10 (10): 4730-44 PMID25328498show ga We present a methodology to develop coarse-grained lipid models such that electrostatic interactions between the coarse-grained sites can be derived accurately from an all-atom molecular dynamics trajectory and expressed as an effective pairwise electrostatic potential with appropriate screening functions. The reference nonbonded forces from the all-atom trajectory are decomposed into separate electrostatic and van der Waals (vdW) forces, based on the multiscale coarse-graining method. The coarse-grained electrostatic potential is assumed to be a general function of unknown variables and the final site?site interactions are obtained variationally, where the residual of the electrostatic forces from the assumed field is minimized. The resulting electrostatic interactions are fitted to screened electrostatics functions, with a special treatment for distance-dependent dielectrics and screened dipole?dipole interactions. The vdW interactions are derived separately. The resulting charged hybrid coarse-graining method is applied to various solvent-free three-site models of anionic lipid systems. äSolvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems (epmc).pdf DeepDyve Pubget Overpricing