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Items: 1 to 50 of 83

1.

Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology.

Friedman R, Khalid S, Aponte-Santamaría C, Arutyunova E, Becker M, Boyd KJ, Christensen M, Coimbra JTS, Concilio S, Daday C, van Eerden FJ, Fernandes PA, Gräter F, Hakobyan D, Heuer A, Karathanou K, Keller F, Lemieux MJ, Marrink SJ, May ER, Mazumdar A, Naftalin R, Pickholz M, Piotto S, Pohl P, Quinn P, Ramos MJ, Schiøtt B, Sengupta D, Sessa L, Vanni S, Zeppelin T, Zoni V, Bondar AN, Domene C.

J Membr Biol. 2018 Dec;251(5-6):609-631. doi: 10.1007/s00232-018-0050-y. Epub 2018 Oct 22. Review.

2.

Modeling and Mutational Analysis of the Binding Mode for the Multimodal Antidepressant Drug Vortioxetine to the Human 5-HT3A Receptor.

Ladefoged LK, Munro L, Pedersen AJ, Lummis SCR, Bang-Andersen B, Balle T, Schiøtt B, Kristensen AS.

Mol Pharmacol. 2018 Dec;94(6):1421-1434. doi: 10.1124/mol.118.113530. Epub 2018 Sep 26.

PMID:
30257860
3.

Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases.

Pérez B, Coletta A, Pedersen JN, Petersen SV, Periole X, Pedersen JS, Sessions RB, Guo Z, Perriman A, Schiøtt B.

Sci Rep. 2018 Aug 16;8(1):12293. doi: 10.1038/s41598-018-29871-z.

4.

Molecular modeling of neurological membrane proteins - from binding sites to synapses.

Ladefoged LK, Zeppelin T, Schiøtt B.

Neurosci Lett. 2018 May 23. pii: S0304-3940(18)30377-X. doi: 10.1016/j.neulet.2018.05.034. [Epub ahead of print] Review.

PMID:
29802917
5.

Dimer Interface of the Human Serotonin Transporter and Effect of the Membrane Composition.

Periole X, Zeppelin T, Schiøtt B.

Sci Rep. 2018 Mar 23;8(1):5080. doi: 10.1038/s41598-018-22912-7.

6.

Cholesterol binding to a conserved site modulates the conformation, pharmacology, and transport kinetics of the human serotonin transporter.

Laursen L, Severinsen K, Kristensen KB, Periole X, Overby M, Müller HK, Schiøtt B, Sinning S.

J Biol Chem. 2018 Mar 9;293(10):3510-3523. doi: 10.1074/jbc.M117.809046. Epub 2018 Jan 19.

PMID:
29352106
7.

A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition.

Zeppelin T, Ladefoged LK, Sinning S, Periole X, Schiøtt B.

PLoS Comput Biol. 2018 Jan 12;14(1):e1005907. doi: 10.1371/journal.pcbi.1005907. eCollection 2018 Jan.

8.

On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins.

Ansari SM, Sørensen J, Schiøtt B, Palmer DS.

Proteins. 2018 Jan;86(1):75-87. doi: 10.1002/prot.25410. Epub 2017 Nov 8.

PMID:
29082609
9.

Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment.

Christensen M, Skeby KK, Schiøtt B.

Biochemistry. 2017 Sep 12;56(36):4884-4894. doi: 10.1021/acs.biochem.7b00344. Epub 2017 Aug 24.

PMID:
28786287
10.

How a short pore forming peptide spans the lipid membrane.

Vestergaard M, Christensen M, Hansen SK, Grønvall D, Kjølbye LR, Vosegaard T, Schiøtt B.

Biointerphases. 2017 May 5;12(2):02D405. doi: 10.1116/1.4982642.

PMID:
28476091
11.

Simulations of membrane-bound diglycosylated human prion protein reveal potential protective mechanisms against misfolding.

Cheng CJ, Koldsø H, Van der Kamp MW, Schiøtt B, Daggett V.

J Neurochem. 2017 Jul;142(1):171-182. doi: 10.1111/jnc.14044. Epub 2017 May 22.

12.

Reactive Center Loop Insertion in α-1-Antitrypsin Captured by Accelerated Molecular Dynamics Simulation.

Andersen OJ, Risør MW, Poulsen EC, Nielsen NC, Miao Y, Enghild JJ, Schiøtt B.

Biochemistry. 2017 Jan 31;56(4):634-646. doi: 10.1021/acs.biochem.6b00839. Epub 2017 Jan 17.

PMID:
27995800
13.

Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT.

Grouleff J, Koldsø H, Miao Y, Schiøtt B.

ACS Chem Neurosci. 2017 Mar 15;8(3):619-628. doi: 10.1021/acschemneuro.6b00359. Epub 2016 Dec 14.

PMID:
27966884
14.

A direct view of the complex multi-pathway folding of telomeric G-quadruplexes.

Aznauryan M, Søndergaard S, Noer SL, Schiøtt B, Birkedal V.

Nucleic Acids Res. 2016 Dec 15;44(22):11024-11032. Epub 2016 Oct 30.

15.

Interrogating the Molecular Basis for Substrate Recognition in Serotonin and Dopamine Transporters with High-Affinity Substrate-Based Bivalent Ligands.

Andersen J, Ladefoged LK, Kristensen TN, Munro L, Grouleff J, Stuhr-Hansen N, Kristensen AS, Schiøtt B, Strømgaard K.

ACS Chem Neurosci. 2016 Oct 19;7(10):1406-1417. Epub 2016 Aug 10.

PMID:
27425420
16.

Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations.

Ansari SM, Coletta A, Kirkeby Skeby K, Sørensen J, Schiøtt B, Palmer DS.

J Phys Chem B. 2016 Oct 13;120(40):10453-10462. Epub 2016 Sep 29.

PMID:
27628309
17.

Structural Basis for Simvastatin Competitive Antagonism of Complement Receptor 3.

Jensen MR, Bajic G, Zhang X, Laustsen AK, Koldsø H, Skeby KK, Schiøtt B, Andersen GR, Vorup-Jensen T.

J Biol Chem. 2016 Aug 12;291(33):16963-76. doi: 10.1074/jbc.M116.732222. Epub 2016 Jun 23.

18.

A conserved leucine occupies the empty substrate site of LeuT in the Na(+)-free return state.

Malinauskaite L, Said S, Sahin C, Grouleff J, Shahsavar A, Bjerregaard H, Noer P, Severinsen K, Boesen T, Schiøtt B, Sinning S, Nissen P.

Nat Commun. 2016 May 25;7:11673. doi: 10.1038/ncomms11673.

19.

Synthesis and inhibitory evaluation of 3-linked imipramines for the exploration of the S2 site of the human serotonin transporter.

Brinkø A, Larsen MT, Koldsø H, Besenbacher L, Kolind A, Schiøtt B, Sinning S, Jensen HH.

Bioorg Med Chem. 2016 Jun 15;24(12):2725-38. doi: 10.1016/j.bmc.2016.04.039. Epub 2016 Apr 21.

PMID:
27160055
20.

Conformational Dynamics of the Human Islet Amyloid Polypeptide in a Membrane Environment: Toward the Aggregation Prone Form.

Skeby KK, Andersen OJ, Pogorelov TV, Tajkhorshid E, Schiøtt B.

Biochemistry. 2016 Apr 5;55(13):2031-42. doi: 10.1021/acs.biochem.5b00507. Epub 2016 Mar 22.

21.

In Vitro Effects of the Endocrine Disruptor p,p'-DDT on Human Follitropin Receptor.

Munier M, Grouleff J, Gourdin L, Fauchard M, Chantreau V, Henrion D, Coutant R, Schiøtt B, Chabbert M, Rodien P.

Environ Health Perspect. 2016 Jul;124(7):991-9. doi: 10.1289/ehp.1510006. Epub 2016 Feb 19.

22.

Mutants and molecular dockings reveal that the primary L-thyroxine binding site in human serum albumin is not the one which can cause familial dysalbuminemic hyperthyroxinemia.

Kragh-Hansen U, Minchiotti L, Coletta A, Bienk K, Galliano M, Schiøtt B, Iwao Y, Ishima Y, Otagiri M.

Biochim Biophys Acta. 2016 Apr;1860(4):648-60. doi: 10.1016/j.bbagen.2016.01.001. Epub 2016 Jan 8.

PMID:
26777880
23.

Bicelles and Other Membrane Mimics: Comparison of Structure, Properties, and Dynamics from MD Simulations.

Vestergaard M, Kraft JF, Vosegaard T, Thøgersen L, Schiøtt B.

J Phys Chem B. 2015 Dec 31;119(52):15831-43. doi: 10.1021/acs.jpcb.5b08463. Epub 2015 Dec 17.

PMID:
26610232
24.

Monoamine transporters: insights from molecular dynamics simulations.

Grouleff J, Ladefoged LK, Koldsø H, Schiøtt B.

Front Pharmacol. 2015 Oct 16;6:235. doi: 10.3389/fphar.2015.00235. eCollection 2015. Review.

25.

Insights to ligand binding to the monoamine transporters-from homology modeling to LeuBAT and dDAT.

Koldsø H, Grouleff J, Schiøtt B.

Front Pharmacol. 2015 Sep 24;6:208. doi: 10.3389/fphar.2015.00208. eCollection 2015. Review.

26.

Binding of the multimodal antidepressant drug vortioxetine to the human serotonin transporter.

Andersen J, Ladefoged LK, Wang D, Kristensen TN, Bang-Andersen B, Kristensen AS, Schiøtt B, Strømgaard K.

ACS Chem Neurosci. 2015 Nov 18;6(11):1892-900. doi: 10.1021/acschemneuro.5b00225. Epub 2015 Oct 11.

PMID:
26389667
27.

Early Events in the Amyloid Formation of the A546T Mutant of Transforming Growth Factor β-Induced Protein in Corneal Dystrophies Compared to the Nonfibrillating R555W and R555Q Mutants.

Koldsø H, Andersen OJ, Nikolajsen CL, Scavenius C, Sørensen CS, Underhaug J, Runager K, Nielsen NC, Enghild JJ, Schiøtt B.

Biochemistry. 2015 Sep 15;54(36):5546-56. doi: 10.1021/acs.biochem.5b00473. Epub 2015 Sep 2.

28.

Dynamics of fluorescent dyes attached to G-quadruplex DNA and their effect on FRET experiments.

Søndergaard S, Aznauryan M, Haustrup EK, Schiøtt B, Birkedal V, Corry B.

Chemphyschem. 2015 Aug 24;16(12):2562-70. doi: 10.1002/cphc.201500271. Epub 2015 Jul 14.

PMID:
26174803
29.

The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations.

Grouleff J, Irudayam SJ, Skeby KK, Schiøtt B.

Biochim Biophys Acta. 2015 Sep;1848(9):1783-95. doi: 10.1016/j.bbamem.2015.03.029. Epub 2015 Apr 1. Review.

30.

Properties of an inward-facing state of LeuT: conformational stability and substrate release.

Grouleff J, Søndergaard S, Koldsø H, Schiøtt B.

Biophys J. 2015 Mar 24;108(6):1390-1399. doi: 10.1016/j.bpj.2015.02.010.

31.

The importance of being capped: Terminal capping of an amyloidogenic peptide affects fibrillation propensity and fibril morphology.

Andreasen M, Skeby KK, Zhang S, Nielsen EH, Klausen LH, Frahm H, Christiansen G, Skrydstrup T, Dong M, Schiøtt B, Otzen D.

Biochemistry. 2014 Nov 11;53(44):6968-80. doi: 10.1021/bi500674u. Epub 2014 Oct 31.

PMID:
25334015
32.

Thermodynamic and structural investigation of the specific SDS binding of Humicola insolens cutinase.

Kold D, Dauter Z, Laustsen AK, Brzozowski AM, Turkenburg JP, Nielsen AD, Koldsø H, Petersen E, Schiøtt B, De Maria L, Wilson KS, Svendsen A, Wimmer R.

Protein Sci. 2014 Aug;23(8):1023-35. doi: 10.1002/pro.2489. Epub 2014 Jun 16.

33.

Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.

Hansen SK, Vestergaard M, Thøgersen L, Schiøtt B, Nielsen NC, Vosegaard T.

J Phys Chem B. 2014 May 15;118(19):5119-29. doi: 10.1021/jp5000304. Epub 2014 May 2.

PMID:
24738559
34.

Molecular basis for selective serotonin reuptake inhibition by the antidepressant agent fluoxetine (Prozac).

Andersen J, Stuhr-Hansen N, Zachariassen LG, Koldsø H, Schiøtt B, Strømgaard K, Kristensen AS.

Mol Pharmacol. 2014 May;85(5):703-14. doi: 10.1124/mol.113.091249. Epub 2014 Feb 10.

35.

Binding-induced fluorescence of serotonin transporter ligands: A spectroscopic and structural study of 4-(4-(dimethylamino)phenyl)-1-methylpyridinium (APP(+)) and APP(+) analogues.

Wilson JN, Ladefoged LK, Babinchak WM, Schiøtt B.

ACS Chem Neurosci. 2014 Apr 16;5(4):296-304. doi: 10.1021/cn400230x. Epub 2014 Feb 5.

36.

Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory.

Palmer DS, Sørensen J, Schiøtt B, Fedorov MV.

J Chem Theory Comput. 2013 Dec 10;9(12):5706-17. doi: 10.1021/ct400605x. Epub 2013 Nov 5.

PMID:
26592300
37.

Binding of mazindol and analogs to the human serotonin and dopamine transporters.

Severinsen K, Koldsø H, Thorup KA, Schjøth-Eskesen C, Møller PT, Wiborg O, Jensen HH, Sinning S, Schiøtt B.

Mol Pharmacol. 2014 Feb;85(2):208-17. doi: 10.1124/mol.113.088922. Epub 2013 Nov 8.

38.

Mutation in transforming growth factor beta induced protein associated with granular corneal dystrophy type 1 reduces the proteolytic susceptibility through local structural stabilization.

Underhaug J, Koldsø H, Runager K, Nielsen JT, Sørensen CS, Kristensen T, Otzen DE, Karring H, Malmendal A, Schiøtt B, Enghild JJ, Nielsen NC.

Biochim Biophys Acta. 2013 Dec;1834(12):2812-22. doi: 10.1016/j.bbapap.2013.10.008. Epub 2013 Oct 12.

39.

Identification of a common binding mode for imaging agents to amyloid fibrils from molecular dynamics simulations.

Skeby KK, Sørensen J, Schiøtt B.

J Am Chem Soc. 2013 Oct 9;135(40):15114-28. doi: 10.1021/ja405530p. Epub 2013 Aug 19.

PMID:
23859103
40.

Hot-spot mapping of the interactions between chymosin and bovine κ-casein.

Sørensen J, Palmer DS, Schiøtt B.

J Agric Food Chem. 2013 Aug 21;61(33):7949-59. doi: 10.1021/jf4021043. Epub 2013 Aug 7.

PMID:
23834716
41.

Ligand induced conformational changes of the human serotonin transporter revealed by molecular dynamics simulations.

Koldsø H, Autzen HE, Grouleff J, Schiøtt B.

PLoS One. 2013 Jun 12;8(6):e63635. doi: 10.1371/journal.pone.0063635. Print 2013.

42.

Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase.

Paulsen ES, Villadsen J, Tenori E, Liu H, Bonde DF, Lie MA, Bublitz M, Olesen C, Autzen HE, Dach I, Sehgal P, Nissen P, Møller JV, Schiøtt B, Christensen SB.

J Med Chem. 2013 May 9;56(9):3609-19. doi: 10.1021/jm4001083. Epub 2013 Apr 30.

PMID:
23574308
43.

Comparative modeling of the human monoamine transporters: similarities in substrate binding.

Koldsø H, Christiansen AB, Sinning S, Schiøtt B.

ACS Chem Neurosci. 2013 Feb 20;4(2):295-309. doi: 10.1021/cn300148r. Epub 2012 Nov 8.

44.

Ion pathways in the sarcoplasmic reticulum Ca2+-ATPase.

Bublitz M, Musgaard M, Poulsen H, Thøgersen L, Olesen C, Schiøtt B, Morth JP, Møller JV, Nissen P.

J Biol Chem. 2013 Apr 12;288(15):10759-65. doi: 10.1074/jbc.R112.436550. Epub 2013 Feb 11. Review.

45.

Binding of the amphetamine-like 1-phenyl-piperazine to monoamine transporters.

Severinsen K, Kraft JF, Koldsø H, Vinberg KA, Rothman RB, Partilla JS, Wiborg O, Blough B, Schiøtt B, Sinning S.

ACS Chem Neurosci. 2012 Sep 19;3(9):693-705. Epub 2012 Jun 10.

46.

Modeling the Self-Assembly and Stability of DHPC Micelles Using Atomic Resolution and Coarse Grained MD Simulations.

Kraft JF, Vestergaard M, Schiøtt B, Thøgersen L.

J Chem Theory Comput. 2012 May 8;8(5):1556-69. doi: 10.1021/ct200921u. Epub 2012 Apr 16.

PMID:
26593649
47.

Tracing cytoplasmic Ca(2+) ion and water access points in the Ca(2+)-ATPase.

Musgaard M, Thøgersen L, Schiøtt B, Tajkhorshid E.

Biophys J. 2012 Jan 18;102(2):268-77. doi: 10.1016/j.bpj.2011.12.009.

48.

Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry.

Rodgers JM, Sørensen J, de Meyer FJ, Schiøtt B, Smit B.

J Phys Chem B. 2012 Feb 9;116(5):1551-69. doi: 10.1021/jp207837v. Epub 2012 Jan 25.

PMID:
22276963
49.

Protonation states of important acidic residues in the central Ca²⁺ ion binding sites of the Ca²⁺-ATPase: a molecular modeling study.

Musgaard M, Thøgersen L, Schiøtt B.

Biochemistry. 2011 Dec 27;50(51):11109-20. doi: 10.1021/bi201164b. Epub 2011 Nov 30.

PMID:
22082179
50.

Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na(+) ion release.

Koldsø H, Noer P, Grouleff J, Autzen HE, Sinning S, Schiøtt B.

PLoS Comput Biol. 2011 Oct;7(10):e1002246. doi: 10.1371/journal.pcbi.1002246. Epub 2011 Oct 27.

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