Reinhard, Friedemann

[["dc.bibliographiccitation.firstpage","455"],["dc.bibliographiccitation.issue","3"],["dc.bibliographiccitation.journal","Computer Physics Communications"],["dc.bibliographiccitation.lastpage","458"],["dc.bibliographiccitation.volume","180"],["dc.contributor.author","Reinhard, F."],["dc.contributor.author","Lange, O. F."],["dc.contributor.author","Hub, J. S."],["dc.contributor.author","Haas, J."],["dc.contributor.author","Grubmüller, H."],["dc.date.accessioned","2018-02-13T12:25:56Z"],["dc.date.available","2018-02-13T12:25:56Z"],["dc.date.issued","2009"],["dc.description.abstract","Biomolecular processes are governed by free energy changes and thus depend on a fine-tuned interplay between entropy and enthalpy. To calculate accurate values for entropies from simulations is particularly challenging for the solvation shell of proteins, which contributes crucially to the total entropy of solvated proteins, due to the diffusive motion of the solvent molecules. Accordingly, for each frame of a Molecular dynamics (MD) trajectory, our software relabels the solvent molecules, such that the resulting configuration space volume is reduced by a factor of N! with N being the number of solvent molecules. The combinatorial explosion of a naive implementation is here overcome by transforming the task into a linear assignment problem, for which algorithms with complexity exist. We have shown in previous research that the solvent entropy can be estimated from such a compacted trajectory by established entropy estimation methods. In this paper, we describe the software implementation which also allows applications beyond entropy estimation, such as the permutation of lipids in membrane bilayers."],["dc.identifier.doi","10.1016/j.cpc.2008.10.018"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/12222"],["dc.language.iso","en"],["dc.notes.status","final"],["dc.relation.issn","0010-4655"],["dc.title","g_permute: Permutation-reduced phase space density compaction"],["dc.type","journal_article"],["dc.type.internalPublication","unknown"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","872"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","Der Ophthalmologe"],["dc.bibliographiccitation.lastpage","878"],["dc.bibliographiccitation.volume","116"],["dc.contributor.author","Böhringer, D."],["dc.contributor.author","Goos, D."],["dc.contributor.author","Ach, T."],["dc.contributor.author","Feltgen, N."],["dc.contributor.author","Fleckenstein, M."],["dc.contributor.author","Kohnen, T."],["dc.contributor.author","Lorenz, K."],["dc.contributor.author","Pielen, A."],["dc.contributor.author","Spital, G."],["dc.contributor.author","Wilhelm, B."],["dc.contributor.author","Böhringer, S."],["dc.contributor.author","Reinhard, T."],["dc.date.accessioned","2020-12-10T14:10:18Z"],["dc.date.available","2020-12-10T14:10:18Z"],["dc.date.issued","2019"],["dc.identifier.doi","10.1007/s00347-019-0851-0"],["dc.identifier.eissn","1433-0423"],["dc.identifier.issn","0941-293X"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/70713"],["dc.language.iso","de"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Zeiterfassung in ophthalmologischen klinischen Studien. Eine multizentrische Feldstudie"],["dc.title.alternative","Work sampling in ophthalmological clinical studies. A multicenter field study"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","014102"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","126"],["dc.contributor.author","Reinhard, Friedemann"],["dc.contributor.author","Grubmüller, Helmut"],["dc.date.accessioned","2018-04-23T11:47:47Z"],["dc.date.available","2018-04-23T11:47:47Z"],["dc.date.issued","2007"],["dc.description.abstract","Despite its prominent contribution to the free energy of solvated macromolecules such as proteins or DNA, and although principally contained within molecular dynamics simulations, the entropy of the solvation shell is inaccessible to straightforward application of established entropy estimation methods. The complication is twofold. First, the configurational space density of such systems is too complex for a sufficiently accurate fit. Second, and in contrast to the internal macromolecular dynamics, the configurational space volume explored by the diffusive motion of the solvent molecules is too large to be exhaustively sampled by current simulation techniques. Here, we develop a method to overcome the second problem and to significantly alleviate the first one. We propose to exploit the permutation symmetry of the solvent by transforming the trajectory in a way that renders established estimation methods applicable, such as the quasiharmonic approximation or principal component analysis. Our permutation-reduced approach involves a combinatorial problem, which is solved through its equivalence with the linear assignment problem, for which O(N3) methods exist. From test simulations of dense Lennard-Jones gases, enhanced convergence and improved entropy estimates are obtained. Moreover, our approach renders diffusive systems accessible to improved fit functions."],["dc.identifier.doi","10.1063/1.2400220"],["dc.identifier.gro","3142270"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/13398"],["dc.language.iso","en"],["dc.notes.intern","lifescience updates Crossref Import"],["dc.notes.status","final"],["dc.relation.issn","0021-9606"],["dc.title","Estimation of absolute solvent and solvation shell entropies via permutation reduction"],["dc.type","journal_article"],["dc.type.internalPublication","unknown"],["dc.type.peerReviewed","no"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","767"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Transplantation Journal"],["dc.bibliographiccitation.lastpage","772"],["dc.bibliographiccitation.volume","81"],["dc.contributor.author","Birnbaum, F."],["dc.contributor.author","Reis, A."],["dc.contributor.author","Bohringer, D."],["dc.contributor.author","Sokolowska, Y."],["dc.contributor.author","Mayer, K."],["dc.contributor.author","Voiculescu, A."],["dc.contributor.author","Oellerich, M."],["dc.contributor.author","Sundmacher, R."],["dc.contributor.author","Reinhard, T."],["dc.date.accessioned","2018-11-07T10:06:02Z"],["dc.date.available","2018-11-07T10:06:02Z"],["dc.date.issued","2006"],["dc.description.abstract","Background. The purpose of this study was to prove efficacy and safety of systemic immunosuppression with rapamycin following penetrating high-risk keratoplasty. Rapamycin has shown its immunosuppressive potential in the rat keratoplasty model and is a component of several immunosuppressive protocols after solid organ transplantation. In this pilot study, we compared the efficacy and safety of rapamycin and rnycophenolate mofetil (MMF). Methods. Ten patients (group 1) undergoing high-risk keratoplasty were included in this study, receiving rapamycin as postoperative immunoprophylaxis. Rapamycin was administered orally once daily (blood trough level 4-10 ng/ml) for 6 months. Thereafter, it was tapered over 2 weeks. The control group (group 2) consisted of 24 patients who received 1000 mg MMF twice daily for 6 months. All of the patients received postoperative medication with fluocortolone 1 mg/kg/day (tapered over 3 weeks) and prednisolone acetate eyedrops 5 times per day (tapered over 5 months). Results. Mean follow-tip of all patients (n=34) was 739 days. No immune reaction was observed in groups 1 and 2 during the first 6 months under immunosuppression. Two immune reactions occurred in group I, and five in group 2 within a 2-year follow-up. All of the immune reactions were reversible. The side effects observed in both groups were mostly reversible. Conclusions. Rapamycin and mycophenolate mofetil seem to be similarly efficacious in preventing immune reactions after high-risk keratoplasty, as long as they are administered. However, we observed a broad spectrum of side effects from rapamycin."],["dc.identifier.doi","10.1097/01.tp.0000191291.71003.1b"],["dc.identifier.isi","000236229900019"],["dc.identifier.pmid","16534481"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/39013"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Lippincott Williams & Wilkins"],["dc.publisher.place","Philadelphia"],["dc.relation.conference","103rd Annual Meeting of the German-Ophthalmological-Society/15th European-Society-of-Ophthalmology Congress"],["dc.relation.eventlocation","Berlin, GERMANY"],["dc.relation.issn","0041-1337"],["dc.title","An open prospective pilot study on the use of rapamycin after penetrating high-risk keratoplasty"],["dc.type","conference_paper"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","818"],["dc.bibliographiccitation.issue","9"],["dc.bibliographiccitation.journal","Der Ophthalmologe"],["dc.bibliographiccitation.lastpage","827"],["dc.bibliographiccitation.volume","114"],["dc.contributor.author","Fang, P. P."],["dc.contributor.author","Schnetzer, A."],["dc.contributor.author","Kupitz, D. G."],["dc.contributor.author","Göbel, A. P."],["dc.contributor.author","Kohnen, T."],["dc.contributor.author","Reinhard, T."],["dc.contributor.author","Lorenz, B."],["dc.contributor.author","Hoerauf, H."],["dc.contributor.author","Wagenfeld, L."],["dc.contributor.author","Auffarth, G."],["dc.contributor.author","Schaub, F."],["dc.contributor.author","Thieme, H."],["dc.contributor.author","von Livonius, B."],["dc.contributor.author","Alten, F."],["dc.contributor.author","Robering, A."],["dc.contributor.author","Brandl, C."],["dc.contributor.author","Ziemssen, F."],["dc.contributor.author","Krummenauer, F."],["dc.contributor.author","Holz, F. G."],["dc.contributor.author","Finger, R. P."],["dc.date.accessioned","2020-12-10T14:10:15Z"],["dc.date.available","2020-12-10T14:10:15Z"],["dc.date.issued","2017"],["dc.identifier.doi","10.1007/s00347-017-0557-0"],["dc.identifier.eissn","1433-0423"],["dc.identifier.issn","0941-293X"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/70698"],["dc.language.iso","de"],["dc.notes.intern","DOI Import GROB-354"],["dc.title","Ophthalmologische Versorgung in Seniorenheimen"],["dc.title.alternative","Ophthalmological health care of the institutionalized elderly. The OVIS study"],["dc.title.subtitle","Die OVIS-Studie"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]