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Pyrroles, functional groups among

The optimized potentials for liquid simulations (OPLS) force field can be divided into the OPLS-UA (united-atom) [96, 110-112] and the OPLS-AA (all-atom) [57, 67, 92, 103, 135-139] versions. Among the two, the OPLS-UA force field is predominantly used for engineering applications, mainly because it is computatirMi-ally cheaper than the all-atom version. The OPLS-UA force field is available for hydrocarbons [96], amides [110], peptides [110], alcohols [111], or proteins [112]. The OPLS-AA force field was parameterized for small organic molecules and is intended for biochemical applications. The parameters of the OPLS-AA force field are available for a broader range of functional groups and molecules. Thus, besides hydrocarbons [103] and alcohols [57], parameters can be found for thiols [57], sulfides [57], ketones [57], amides [57], amines [139], pyrrole [138], furan [138], diazoles [138], oxazoles [138], proteins [67], and carbohydrates [92], among others. [Pg.219]

See other pages where Pyrroles, functional groups among is mentioned: [Pg.152]    [Pg.154]    [Pg.321]    [Pg.328]    [Pg.415]    [Pg.287]    [Pg.478]    [Pg.101]    [Pg.155]    [Pg.273]    [Pg.280]    [Pg.251]    [Pg.101]    [Pg.3]    [Pg.37]    [Pg.406]    [Pg.35]    [Pg.534]    [Pg.296]    [Pg.305]    [Pg.1517]    [Pg.38]    [Pg.480]    [Pg.82]    [Pg.255]    [Pg.462]    [Pg.225]    [Pg.87]   
See also in sourсe #XX -- [ Pg.242 ]



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Functionalizations pyrrole

Functionalized pyrroles

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