000891122 001__ 891122
000891122 005__ 20220930130310.0
000891122 0247_ $$2doi$$a10.1016/j.dib.2021.106948
000891122 0247_ $$2Handle$$a2128/29709
000891122 0247_ $$2altmetric$$aaltmetric:102938330
000891122 0247_ $$2pmid$$apmid:33855133
000891122 0247_ $$2WOS$$aWOS:000644443100002
000891122 037__ $$aFZJ-2021-01374
000891122 082__ $$a570
000891122 1001_ $$0P:(DE-Juel1)174397$$aLoschwitz, Jennifer$$b0
000891122 245__ $$aDataset of AMBER force field parameters of drugs, natural products and steroids for simulations using GROMACS
000891122 260__ $$aAmsterdam [u.a.]$$bElsevier$$c2021
000891122 3367_ $$2DRIVER$$aarticle
000891122 3367_ $$2DataCite$$aOutput Types/Journal article
000891122 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1640944357_29763
000891122 3367_ $$2BibTeX$$aARTICLE
000891122 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000891122 3367_ $$00$$2EndNote$$aJournal Article
000891122 520__ $$aWe provide general AMBER force field (GAFF) parameters for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. We determined these parameters based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule we provide a coordinate file of the three-dimensional molecular structure, the topology and the parameter file. The applicability of these parameters was demonstrated by MD simulations of these molecules bound to the active site of the main protease of the coronavirus SARS-CoV-2, 3CLpro, which is a main player during viral replication causing COVID-19.
000891122 536__ $$0G:(DE-HGF)POF4-5244$$a5244 - Information Processing in Neuronal Networks (POF4-524)$$cPOF4-524$$fPOF IV$$x0
000891122 588__ $$aDataset connected to CrossRef
000891122 7001_ $$0P:(DE-Juel1)178762$$aJäckering, Anna$$b1
000891122 7001_ $$0P:(DE-Juel1)180658$$aKeutmann, Monika$$b2
000891122 7001_ $$0P:(DE-Juel1)176536$$aOlagunju, Maryam$$b3
000891122 7001_ $$0P:(DE-Juel1)180244$$aOlubiyi, Olujide$$b4$$eCorresponding author
000891122 7001_ $$0P:(DE-Juel1)132024$$aStrodel, Birgit$$b5$$eCorresponding author
000891122 773__ $$0PERI:(DE-600)2786545-9$$a10.1016/j.dib.2021.106948$$gVol. 35, p. 106948 -$$p106948 -$$tData in Brief$$v35$$x2352-3409$$y2021
000891122 8564_ $$uhttps://juser.fz-juelich.de/record/891122/files/Invoice_OAD0000107353.pdf
000891122 8564_ $$uhttps://juser.fz-juelich.de/record/891122/files/1-s2.0-S2352340921002328-main.pdf$$yOpenAccess
000891122 8767_ $$8OAD0000107353$$92021-03-14$$d2021-03-18$$eAPC$$jZahlung erfolgt
000891122 909CO $$ooai:juser.fz-juelich.de:891122$$popenCost$$pVDB$$pdriver$$pOpenAPC$$popen_access$$popenaire$$pdnbdelivery
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)174397$$aForschungszentrum Jülich$$b0$$kFZJ
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)178762$$aForschungszentrum Jülich$$b1$$kFZJ
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)180658$$aForschungszentrum Jülich$$b2$$kFZJ
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)176536$$aForschungszentrum Jülich$$b3$$kFZJ
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)180244$$aForschungszentrum Jülich$$b4$$kFZJ
000891122 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)132024$$aForschungszentrum Jülich$$b5$$kFZJ
000891122 9131_ $$0G:(DE-HGF)POF4-524$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5244$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vMolecular and Cellular Information Processing$$x0
000891122 9141_ $$y2021
000891122 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)1050$$2StatID$$aDBCoverage$$bBIOSIS Previews$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)1190$$2StatID$$aDBCoverage$$bBiological Abstracts$$d2020-08-31
000891122 915__ $$0LIC:(DE-HGF)CCBYNCND4$$2HGFVOC$$aCreative Commons Attribution-NonCommercial-NoDerivs CC BY-NC-ND 4.0
000891122 915__ $$0StatID:(DE-HGF)0112$$2StatID$$aWoS$$bEmerging Sources Citation Index$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0501$$2StatID$$aDBCoverage$$bDOAJ Seal$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0500$$2StatID$$aDBCoverage$$bDOAJ$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0700$$2StatID$$aFees$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000891122 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bDOAJ : Peer review$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0561$$2StatID$$aArticle Processing Charges$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0320$$2StatID$$aDBCoverage$$bPubMed Central$$d2020-08-31
000891122 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2020-08-31
000891122 9201_ $$0I:(DE-Juel1)IBI-7-20200312$$kIBI-7$$lStrukturbiochemie$$x0
000891122 980__ $$ajournal
000891122 980__ $$aVDB
000891122 980__ $$aUNRESTRICTED
000891122 980__ $$aI:(DE-Juel1)IBI-7-20200312
000891122 980__ $$aAPC
000891122 9801_ $$aAPC
000891122 9801_ $$aFullTexts