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10.1021/ct500643c http://scihub22266oqcxt.onion/10.1021/ct500643c C4196740!4196740!25328495     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 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): 4515-34 Nephropedia Template TP {{tp|p=25328495|t=2014. ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins |pdf=|usr=}}{{25328495}} gab.com Text ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins JO: J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=25328495 #FOAvip We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard?Jones combining rules. The force field gives strong performance on ?-helical and ?-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. Twit Text FOAVip ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins ????J Chem Theory Comput http://www.kidney.de/pget.php?&tw=1&pmid=25328495 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25328495 #FOAvip English Wikipedia <ref>{{Cite pmid|25328495}}</ref> ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins #MMPMID25328495 Cerutti DS; Swope WC; Rice J; Case DA J Chem Theory Comput 2014[Oct]; 10 (10): 4515-34 PMID25328495show ga We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard?Jones combining rules. The force field gives strong performance on ?-helical and ?-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. äff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations(epmc).pdf DeepDyve Pubget Overpricing