Hub, Jochen S.

[["dc.bibliographiccitation.firstpage","1745"],["dc.bibliographiccitation.issue","5"],["dc.bibliographiccitation.journal","Chemical Science"],["dc.bibliographiccitation.lastpage","1749"],["dc.bibliographiccitation.volume","5"],["dc.contributor.author","Hub, Jochen S."],["dc.contributor.author","Wolf, Maarten G."],["dc.contributor.author","Caleman, Carl"],["dc.contributor.author","van Maaren, Paul J."],["dc.contributor.author","Groenhof, Gerrit"],["dc.contributor.author","van der Spoel, David"],["dc.date.accessioned","2018-11-07T09:46:17Z"],["dc.date.available","2018-11-07T09:46:17Z"],["dc.date.issued","2014"],["dc.description.abstract","The concentration of hydronium and hydroxide at the water-air interface has been debated for a long time. Recent evidence from a range of experiments and theoretical calculations strongly suggests the water surface to be somewhat acidic. Using novel polarizable models we have performed potential of mean force calculations of a hydronium ion, a hydroxide ion and a water molecule in a water droplet and a water slab and we were able to rationalize that hydronium, but not hydroxide, is slightly enriched at the surface for two reasons. First, because the hydrogen bond acceptance capacity of hydronium is weaker than water and it is more favorable to have the hydronium oxygen on the surface. Second, hydroxide ions are expelled from the surface of the droplets, due to the entropy being lower when a hydroxide ion is hydrated on the surface. As a result, the water dissociation constant pK(w) increases slightly near the surface. The results are corroborated by calculations of surface tension of NaOH solutions that are in reasonable agreement with the experiment. The structural and thermodynamic interpretation of hydronium and hydroxide hydration provided by these calculations opens the route to a better understanding of atmospheric and surface chemistry."],["dc.identifier.doi","10.1039/c3sc52862f"],["dc.identifier.isi","000334492700006"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/34838"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","2041-6539"],["dc.relation.issn","2041-6520"],["dc.title","Thermodynamics of hydronium and hydroxide surface solvation"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","2760"],["dc.bibliographiccitation.issue","12"],["dc.bibliographiccitation.journal","Biophysical Journal"],["dc.bibliographiccitation.lastpage","2770"],["dc.bibliographiccitation.volume","105"],["dc.contributor.author","Zocher, Florian"],["dc.contributor.author","van der Spoel, David"],["dc.contributor.author","Pohl, Peter"],["dc.contributor.author","Hub, Jochen S."],["dc.date.accessioned","2018-11-07T09:16:30Z"],["dc.date.available","2018-11-07T09:16:30Z"],["dc.date.issued","2013"],["dc.description.abstract","The permeability of lipid membranes for metabolic molecules or drugs is routinely estimated from the solute's oil/water partition coefficient. However, the molecular determinants that modulate the permeability in different lipid compositions have remained unclear. Here, we combine scanning electrochemical microscopy and molecular-dynamics simulations to study the effect of cholesterol on membrane permeability, because cholesterol is abundant in all animal membranes. The permeability of membranes from natural lipid mixtures to both hydrophilic and hydrophobic solutes monotonously decreases with cholesterol concentration [Chol]. The same is true for hydrophilic solutes and planar bilayers composed of dioleoyl-phosphatidylcholine or dioleoyl-phosphatidyl-ethanolamine. However, these synthetic lipids give rise to a bell-shaped dependence of membrane permeability on [Chol] for very hydrophobic solutes. The simulations indicate that cholesterol does not affect the diffusion constant inside the membrane. Instead, local partition coefficients at the lipid headgroups and at the lipid tails are modulated oppositely by cholesterol, explaining the experimental findings. Structurally, these modulations are induced by looser packing at the lipid headgroups and tighter packing at the tails upon the addition of cholesterol."],["dc.identifier.doi","10.1016/j.bpj.2013.11.003"],["dc.identifier.isi","000328597400021"],["dc.identifier.pmid","24359748"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/27951"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Cell Press"],["dc.relation.issn","1542-0086"],["dc.relation.issn","0006-3495"],["dc.title","Local Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","3713"],["dc.bibliographiccitation.issue","12"],["dc.bibliographiccitation.journal","Journal of Chemical Theory and Computation"],["dc.bibliographiccitation.lastpage","3720"],["dc.bibliographiccitation.volume","6"],["dc.contributor.author","Hub, Jochen S."],["dc.contributor.author","de Groot, Bert L."],["dc.contributor.author","van der Spoel, David"],["dc.date.accessioned","2021-03-05T08:58:22Z"],["dc.date.available","2021-03-05T08:58:22Z"],["dc.date.issued","2010"],["dc.identifier.doi","10.1021/ct100494z"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/80108"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-393"],["dc.relation.eissn","1549-9626"],["dc.relation.issn","1549-9618"],["dc.title","g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates"],["dc.type","journal_article"],["dc.type.internalPublication","unknown"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.journal","European Biophysics Journal"],["dc.bibliographiccitation.volume","42"],["dc.contributor.author","Zocher, Florian"],["dc.contributor.author","Wennberg, L."],["dc.contributor.author","van der Spoel, David"],["dc.contributor.author","Pohl, Peter"],["dc.contributor.author","Hub, Jochen S."],["dc.date.accessioned","2018-11-07T09:22:35Z"],["dc.date.available","2018-11-07T09:22:35Z"],["dc.date.issued","2013"],["dc.format.extent","S132"],["dc.identifier.isi","000330215300376"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/29382"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Springer"],["dc.publisher.place","New york"],["dc.relation.conference","9th European-Biophysical-Societies-Association Congress"],["dc.relation.eventlocation","Lisbon, PORTUGAL"],["dc.relation.issn","1432-1017"],["dc.relation.issn","0175-7571"],["dc.title","Local micro-partition coefficients govern solute permeability of cholesterol-containing membranes"],["dc.type","conference_abstract"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","3165"],["dc.bibliographiccitation.issue","8"],["dc.bibliographiccitation.journal","Journal of the American Chemical Society"],["dc.bibliographiccitation.lastpage","3171"],["dc.bibliographiccitation.volume","136"],["dc.contributor.author","van Lun, Michiel"],["dc.contributor.author","Hub, Jochen S."],["dc.contributor.author","van der Spoel, David"],["dc.contributor.author","Andersson, Inger"],["dc.date.accessioned","2018-11-07T09:43:37Z"],["dc.date.available","2018-11-07T09:43:37Z"],["dc.date.issued","2014"],["dc.description.abstract","Protein gas interactions are important in biology. The enzyme ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) catalyzes two competing reactions involving CO2 and O-2 as substrates. Carboxylation of the common substrate ribulose-1,5-bisphosphate leads to photosynthetic carbon assimilation, while the oxygenation reaction competes with carboxylation and reduces photosynthetic productivity. The migration of the two gases in and around Rubisco was investigated using molecular dynamics simulations. The results indicate that at equal concentrations of the gases, Rubisco binds CO2 stronger than it does O-2. Amino acids with small hydrophobic side chains are the most proficient in attracting CO2, indicating a significant contribution of the hydrophobic effect in the interaction. On average, residues in the small subunit bind approximately twice as much CO2 as do residues in the large subunit. We did not detect any cavities that would provide a route to the active site for the gases. Instead, CO2 appears to be guided toward the active site through a CO2 binding region around the active site opening that extends to the closest neighboring small subunits. Taken together, these results suggest the small subunit may function as a \"reservoir\" for CO2 storage."],["dc.identifier.doi","10.1021/ja411579b"],["dc.identifier.isi","000332144300040"],["dc.identifier.pmid","24495214"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/34218"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","0002-7863"],["dc.title","CO2 and O-2 Distribution in Rubisco Suggests the Small Subunit Functions as a CO2 Reservoir"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5351"],["dc.bibliographiccitation.issue","11"],["dc.bibliographiccitation.journal","Journal of the American Chemical Society"],["dc.bibliographiccitation.lastpage","5361"],["dc.bibliographiccitation.volume","134"],["dc.contributor.author","Wennberg, Christian L."],["dc.contributor.author","van der Spoel, David"],["dc.contributor.author","Hub, Jochen S."],["dc.date.accessioned","2018-11-07T09:12:12Z"],["dc.date.available","2018-11-07T09:12:12Z"],["dc.date.issued","2012"],["dc.description.abstract","Cholesterol plays an important role in maintaining the correct fluidity and rigidity of the plasma membrane of all animal cells, and hence, it is present in concentrations ranging from 20 to 50 mol %. Whereas the effect of cholesterol on such mechanical properties has been studied exhaustively over the last decades, the structural basis for cholesterol effects on membrane permeability is still unclear. Here we apply systematic molecular dynamics simulations to study the partitioning of solutes between water and membranes. We derive potentials of mean force for six different solutes permeating across 20 different lipid membranes containing one out of four types of phospholipids plus a cholesterol content varying from 0 to 50 mol %. Surprisingly, cholesterol decreases solute partitioning into the lipid tail region of the membranes much more strongly than expected from experiments on macroscopic membranes, suggesting that a laterally inhomogeneous cholesterol concentration and permeability may be required to explain experimental findings. The simulations indicate that the cost of breaking van der Waals interactions between the lipid tails of cholesterol-containing membranes account for the reduced partitioning rather than the surface area per phospholipid, which has been frequently suggested as a determinant for solute partitioning. The simulations further show that the partitioning is more sensitive to cholesterol (i) for larger solutes, (ii) in membranes with saturated as compared to membranes with unsaturated lipid tails, and (iii) in membranes with smaller lipid head groups."],["dc.description.sponsorship","European Community"],["dc.identifier.doi","10.1021/ja211929h"],["dc.identifier.isi","000302191900049"],["dc.identifier.pmid","22372465"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/26896"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","0002-7863"],["dc.title","Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","192A"],["dc.bibliographiccitation.issue","2"],["dc.bibliographiccitation.journal","Biophysical Journal"],["dc.bibliographiccitation.lastpage","193A"],["dc.bibliographiccitation.volume","104"],["dc.contributor.author","Wennberg, Christian L."],["dc.contributor.author","Zocher, Florian"],["dc.contributor.author","van der Spoel, David"],["dc.contributor.author","Pohl, Peter"],["dc.contributor.author","Hub, Jochen S."],["dc.date.accessioned","2018-11-07T09:28:58Z"],["dc.date.available","2018-11-07T09:28:58Z"],["dc.date.issued","2013"],["dc.identifier.isi","000316074301485"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/30912"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Cell Press"],["dc.publisher.place","Cambridge"],["dc.relation.conference","57th Annual Meeting of the Biophysical-Society"],["dc.relation.eventlocation","Philadelphia, PA"],["dc.relation.issn","0006-3495"],["dc.title","Unexpected Effects of Cholesterol on Membrane Permeability"],["dc.type","conference_abstract"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]