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Relative binding free energy calculations with transformato..:
Johannes Karwounopoulos
;
Marcus Wieder
;
Stefan Boresch
https://www.frontiersin.org/articles/10.3389/fmolb.2022.954638/full. , 2022
Link:
https://doi.org/10.3389/fmolb.2022.954638
RT Journal T1
Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool
UL https://suche.suub.uni-bremen.de/peid=base-ftdoajarticles:oai:doaj.org_article:37be5c662e234375872c7476cc7f90ac&Exemplar=1&LAN=DE A1 Johannes Karwounopoulos A1 Marcus Wieder A1 Stefan Boresch PB Frontiers Media S.A. YR 2022 K1 free energy K1 molecular dynamics simulation K1 binding affinity K1 automated setup K1 open source K1 python (programming language) K1 Biology (General) K1 QH301-705.5 JF https://www.frontiersin.org/articles/10.3389/fmolb.2022.954638/full LK http://dx.doi.org/https://doi.org/10.3389/fmolb.2022.954638 DO https://doi.org/10.3389/fmolb.2022.954638 SF ELIB - SuUB Bremen
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