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10.1016/j.dib.2021.106948 http://scihub22266oqcxt.onion/10.1016/j.dib.2021.106948 33855133!8027721!33855133     free     free     free Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 253.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Data+Brief 2021 ; 35 (ä): 106948 Nephropedia Template TP {{tp|p=33855133|t=2021. Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS |pdf=|usr=}}{{33855133}} gab.com Text Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS JO: Data Brief http://www.kidney.de/pget.php?&tw=1&pmid=33855133 #FOAvip We provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. We determined these parameters based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule we provide a coordinate file of the three-dimensional molecular structure, the topology and the parameter file. The applicability of these parameters was demonstrated by MD simulations of these molecules bound to the active site of the main protease of the coronavirus SARS-CoV-2, 3CL(pro), which is a main player during viral replication causing COVID-19. Twit Text FOAVip Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS ????Data Brief http://www.kidney.de/pget.php?&tw=1&pmid=33855133 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33855133 #FOAvip English Wikipedia <ref>{{Cite pmid|33855133}}</ref> Dataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS #MMPMID33855133 Loschwitz J; Jackering A; Keutmann M; Olagunju M; Olubiyi OO; Strodel B Data Brief 2021[Apr]; 35 (ä): 106948 PMID33855133show ga We provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. We determined these parameters based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule we provide a coordinate file of the three-dimensional molecular structure, the topology and the parameter file. The applicability of these parameters was demonstrated by MD simulations of these molecules bound to the active site of the main protease of the coronavirus SARS-CoV-2, 3CL(pro), which is a main player during viral replication causing COVID-19. äDataset of AMBER force field parameters of drugs, natural products and(epmc).pdf DeepDyve Pubget Overpricing