| Year |
Citation |
Score |
| 2023 |
Roeters SJ, Strunge K, Pedersen KB, Golbek TW, Bregnhøj M, Zhang Y, Wang Y, Dong M, Nielsen J, Otzen DE, Schiøtt B, Weidner T. Elevated concentrations cause upright alpha-synuclein conformation at lipid interfaces. Nature Communications. 14: 5731. PMID 37723164 DOI: 10.1038/s41467-023-39843-1 |
0.763 |
|
| 2023 |
Bavnhøj L, Driller JH, Zuzic L, Stange AD, Schiøtt B, Pedersen BP. Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter. Nature Plants. PMID 37188854 DOI: 10.1038/s41477-023-01421-0 |
0.777 |
|
| 2022 |
Hadi Ali Janvand S, Ladefoged LK, Zubrienė A, Sakalauskas A, Christiansen G, Dudutienė V, Schiøtt B, Matulis D, Smirnovas V, Otzen DE. Inhibitory effects of fluorinated benzenesulfonamides on insulin fibrillation. International Journal of Biological Macromolecules. 227: 590-600. PMID 36529223 DOI: 10.1016/j.ijbiomac.2022.12.105 |
0.741 |
|
| 2022 |
Kjølbye LR, Sørensen L, Yan J, Berglund NA, Ferkinghoff-Borg J, Robinson CV, Schiøtt B. Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P Lipids. Journal of Chemical Information and Modeling. PMID 36036575 DOI: 10.1021/acs.jcim.2c00635 |
0.78 |
|
| 2022 |
Pedersen KB, Flores-Canales JC, Schiøtt B. Predicting Molecular Properties of α-Synuclein Using Force Fields for Intrinsically Disordered Proteins. Proteins. PMID 35950933 DOI: 10.1002/prot.26409 |
0.735 |
|
| 2022 |
Ladefoged LK, Koch R, Biggin PC, Schiøtt B. Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine. Acs Chemical Neuroscience. 13: 1129-1142. PMID 35348335 DOI: 10.1021/acschemneuro.1c00029 |
0.753 |
|
| 2021 |
Stange AD, Hsu JP, Ravnkilde LK, Berglund N, Schiøtt B. Effect of cholesterol on the dimerization of C99-A molecular modeling perspective. Biointerphases. 16: 031002. PMID 34241229 DOI: 10.1116/6.0000985 |
0.748 |
|
| 2021 |
Kjølbye LR, De Maria L, Wassenaar TA, Abdizadeh H, Marrink SJ, Ferkinghoff-Borg J, Schiøtt B. General Protocol for Constructing Molecular Models of Nanodiscs. Journal of Chemical Information and Modeling. PMID 34048229 DOI: 10.1021/acs.jcim.1c00157 |
0.784 |
|
| 2021 |
Zeppelin T, Pedersen KB, Berglund NA, Periole X, Schiøtt B. Effect of palmitoylation on the dimer formation of the human dopamine transporter. Scientific Reports. 11: 4164. PMID 33602981 DOI: 10.1038/s41598-021-83374-y |
0.787 |
|
| 2021 |
Ladefoged LK, Schiøtt B, Fedosova NU. Beneficent and Maleficent Effects of Cations on Bufadienolide Binding to Na,K-ATPase. Journal of Chemical Information and Modeling. PMID 33502848 DOI: 10.1021/acs.jcim.0c01396 |
0.744 |
|
| 2020 |
Oliva F, Flores-Canales JC, Pieraccini S, Morelli CF, Sironi M, Schiøtt B. Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 33112625 DOI: 10.1021/acs.jpcb.0c06907 |
0.318 |
|
| 2020 |
Ingólfsson HI, Bhatia H, Zeppelin T, Bennett WFD, Carpenter KA, Hsu PC, Dharuman G, Bremer PT, Schiøtt B, Lightstone FC, Carpenter TS. Capturing biologically complex tissue-specific membranes at different levels of compositional complexity. The Journal of Physical Chemistry. B. PMID 32790367 DOI: 10.1021/Acs.Jpcb.0C03368 |
0.777 |
|
| 2020 |
Bengtsen T, Holm VL, Kjølbye LR, Midtgaard SR, Johansen NT, Tesei G, Bottaro S, Schiøtt B, Arleth L, Lindorff-Larsen K. Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations. Elife. 9. PMID 32729831 DOI: 10.7554/Elife.56518 |
0.793 |
|
| 2020 |
Cheng B, Morstein J, Ladefoged LK, Maesen JB, Schiøtt B, Sinning S, Trauner D. A Photoswitchable Inhibitor of the Human Serotonin Transporter. Acs Chemical Neuroscience. PMID 32275382 DOI: 10.1021/Acschemneuro.9B00521 |
0.76 |
|
| 2020 |
Bengtsen T, Holm VL, Kjølbye LR, Midtgaard SR, Johansen NT, Tesei G, Bottaro S, Schiøtt B, Arleth L, Lindorff-Larsen K. Author response: Structure and dynamics of a nanodisc by integrating NMR, SAXS and SANS experiments with molecular dynamics simulations Elife. DOI: 10.7554/Elife.56518.Sa2 |
0.322 |
|
| 2019 |
Vestergaard M, Berglund NA, Hsu PC, Song C, Koldsø H, Schiøtt B, Sansom MSP. Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids. Acs Omega. 4: 18889-18899. PMID 31737850 DOI: 10.1021/acsomega.9b02949 |
0.302 |
|
| 2019 |
Munro L, Ladefoged LK, Padmanathan V, Andersen S, Schiott B, Kristensen AS. Conformational Changes in the 5-HT3A Receptor Extracellular Domain Measured by Voltage Clamp Fluorometry. Molecular Pharmacology. PMID 31582575 DOI: 10.1124/Mol.119.116657 |
0.761 |
|
| 2019 |
Kjølbye LR, Laustsen AK, Vestergaard M, Periole X, De Maria L, Svendsen A, Coletta A, Schiøtt B. Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. Journal of Chemical Information and Modeling. PMID 30844270 DOI: 10.1021/acs.jcim.8b00857 |
0.786 |
|
| 2019 |
Zeppelin T, Ladefoged LK, Sinning S, Schiøtt B. Substrate and inhibitor binding to the serotonin transporter: insights from computational, crystallographic, and functional studies. Neuropharmacology. PMID 30807752 DOI: 10.1016/j.neuropharm.2019.02.030 |
0.774 |
|
| 2018 |
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, et al. Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology. The Journal of Membrane Biology. PMID 30350011 DOI: 10.1007/S00232-018-0050-Y |
0.778 |
|
| 2018 |
Ladefoged LK, Munro L, Pedersen AJ, Balle T, Bang-Andersen B, Lummis SCR, Schiott B, Kristensen AS. Modeling and mutational analysis of the binding mode for the multimodal antidepressant drug vortioxetine to the human 5-HT3A receptor. Molecular Pharmacology. PMID 30257860 DOI: 10.1124/Mol.118.113530 |
0.762 |
|
| 2018 |
Ladefoged LK, Zeppelin T, Schiøtt B. Molecular modeling of neurological membrane proteins - from binding sites to synapses. Neuroscience Letters. PMID 29802917 DOI: 10.1016/j.neulet.2018.05.034 |
0.779 |
|
| 2018 |
Periole X, Zeppelin T, Schiøtt B. Dimer Interface of the Human Serotonin Transporter and Effect of the Membrane Composition. Scientific Reports. 8: 5080. PMID 29572541 DOI: 10.1038/S41598-018-22912-7 |
0.806 |
|
| 2018 |
Laursen L, Severinsen K, Kristensen KB, Periole X, Overby M, Müller HK, Schiøtt B, Sinning S. Cholesterol binding to a conserved site modulates conformation, pharmacology and transport kinetics of the human serotonin transporter. The Journal of Biological Chemistry. PMID 29352106 DOI: 10.1074/Jbc.M117.809046 |
0.454 |
|
| 2018 |
Zeppelin T, Ladefoged LK, Sinning S, Periole X, Schiøtt B. A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition. Plos Computational Biology. 14: e1005907. PMID 29329285 DOI: 10.1371/Journal.Pcbi.1005907 |
0.789 |
|
| 2017 |
Ansari SM, Sørensen J, Schiøtt B, Palmer DS. On The Effect of Mutations in Bovine or Camel Chymosin on the Thermodynamics of Binding κ-Caseins. Proteins. PMID 29082609 DOI: 10.1002/Prot.25410 |
0.385 |
|
| 2017 |
Christensen M, Skeby KK, Schiøtt B. Identification of Key Interactions in the Initial Self-Assembly of Amylin in a Membrane Environment. Biochemistry. PMID 28786287 DOI: 10.1021/Acs.Biochem.7B00344 |
0.347 |
|
| 2017 |
Vestergaard M, Christensen M, Hansen SK, Grønvall D, Kjølbye LR, Vosegaard T, Schiøtt B. How a short pore forming peptide spans the lipid membrane. Biointerphases. 12: 02D405. PMID 28476091 DOI: 10.1116/1.4982642 |
0.773 |
|
| 2017 |
Cheng CJ, Koldsø H, Van der Kamp MW, Schiøtt B, Daggett V. Simulations of Membrane-bound Diglycosylated Human Prion Protein Reveal Potential Protective Mechanisms against Misfolding. Journal of Neurochemistry. PMID 28407243 DOI: 10.1111/Jnc.14044 |
0.379 |
|
| 2017 |
Zeppelin T, Periole X, Schiøtt B. Mapping Cholesterol Binding Sites on the Human Dopamine Transporter Biophysical Journal. 112: 339a. DOI: 10.1016/J.Bpj.2016.11.1837 |
0.365 |
|
| 2016 |
Andersen OJ, Risør MW, Poulsen EC, Nielsen NC, Miao Y, Enghild JJ, Schiøtt B. The reactive center loop insertion in α-1-antitrypsin captured by accelerated molecular dynamics simulation. Biochemistry. PMID 27995800 DOI: 10.1021/Acs.Biochem.6B00839 |
0.399 |
|
| 2016 |
Grouleff J, Koldsø H, Miao Y, Schiøtt B. Ligand Binding in the Extracellular Vestibule of the Neurotransmitter Transporter Homologue LeuT. Acs Chemical Neuroscience. PMID 27966884 DOI: 10.1021/Acschemneuro.6B00359 |
0.438 |
|
| 2016 |
Aznauryan M, Søndergaard S, Noer SL, Schiøtt B, Birkedal V. A direct view of the complex multi-pathway folding of telomeric G-quadruplexes. Nucleic Acids Research. PMID 27799468 DOI: 10.1093/Nar/Gkw1010 |
0.325 |
|
| 2016 |
Ansari SM, Coletta A, Skeby KK, Sørensen J, Schiøtt B, Palmer DS. Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 27628309 DOI: 10.1021/Acs.Jpcb.6B07491 |
0.396 |
|
| 2016 |
Andersen J, Ladefoged LK, Kristensen TN, Munro L, Grouleff J, Stuhr-Hansen N, Kristensen AS, Schiøtt B, Strømgaard K. Interrogating the molecular basis for substrate recognition in serotonin and dopamine transporters with high-affinity substrate-based bivalent ligands. Acs Chemical Neuroscience. PMID 27425420 DOI: 10.1021/Acschemneuro.6B00164 |
0.8 |
|
| 2016 |
Jensen MR, Bajic G, Zhang X, Laustsen AK, Koldsø H, Skeby KK, Schiøtt B, Andersen GR, Vorup-Jensen T. Structural basis for simvastatin competitive antagonism of complement receptor 3. The Journal of Biological Chemistry. PMID 27339893 DOI: 10.1074/Jbc.M116.732222 |
0.348 |
|
| 2016 |
Malinauskaite L, Said S, Sahin C, Grouleff J, Shahsavar A, Bjerregaard H, Noer P, Severinsen K, Boesen T, Schiøtt B, Sinning S, Nissen P. A conserved leucine occupies the empty substrate site of LeuT in the Na(+)-free return state. Nature Communications. 7: 11673. PMID 27221344 DOI: 10.1038/Ncomms11673 |
0.394 |
|
| 2016 |
Brinkø A, Larsen MT, Koldsø H, Besenbacher L, Kolind A, Schiøtt B, Sinning S, Jensen HH. Synthesis and inhibitory evaluation of 3-linked imipramines for the exploration of the S2 site of the human serotonin transporter. Bioorganic & Medicinal Chemistry. PMID 27160055 DOI: 10.1016/J.Bmc.2016.04.039 |
0.375 |
|
| 2016 |
Skeby KK, Andersen OJ, Pogorelov TV, Tajkhorshid E, Schiøtt B. Conformational Dynamics of the Human Islet Amyloid Polypeptide in a Membrane Environment - towards the Aggregation Prone Form. Biochemistry. PMID 26953503 DOI: 10.1021/Acs.Biochem.5B00507 |
0.38 |
|
| 2016 |
Kragh-Hansen U, Minchiotti L, Coletta A, Bienk K, Galliano M, Schiøtt B, Iwao Y, Ishima Y, Otagiri M. 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. Biochimica Et Biophysica Acta. PMID 26777880 DOI: 10.1016/J.Bbagen.2016.01.001 |
0.368 |
|
| 2016 |
Aznauryan M, Søndergaard S, Noer S, Schiøtt B, Birkedal V. Probing the Folding Dynamics of Human Telomeric G-Quadruplex with Single-Molecule FRET Biophysical Journal. 110. DOI: 10.1016/J.Bpj.2015.11.2194 |
0.302 |
|
| 2015 |
Vestergaard M, Kraft JF, Vosegaard T, Thøgersen L, Schiøtt B. Bicelles and Other Membrane Mimics - a Comparison of Structure, Properties and Dynamics from MD Simulations. The Journal of Physical Chemistry. B. PMID 26610232 DOI: 10.1021/Acs.Jpcb.5B08463 |
0.417 |
|
| 2015 |
Grouleff J, Ladefoged LK, Koldsø H, Schiøtt B. Monoamine transporters: insights from molecular dynamics simulations. Frontiers in Pharmacology. 6: 235. PMID 26528185 DOI: 10.3389/Fphar.2015.00235 |
0.8 |
|
| 2015 |
Koldsø H, Grouleff J, Schiøtt B. Insights to ligand binding to the monoamine transporters-from homology modeling to LeuBAT and dDAT. Frontiers in Pharmacology. 6: 208. PMID 26441663 DOI: 10.3389/Fphar.2015.00208 |
0.416 |
|
| 2015 |
Andersen J, Ladefoged LK, Wang D, Kristensen TN, Bang-Andersen B, Kristensen AS, Schiøtt B, Strømgaard K. Binding of the Multimodal Antidepressant Drug Vortioxetine to the Human Serotonin Transporter. Acs Chemical Neuroscience. PMID 26389667 DOI: 10.1021/Acschemneuro.5B00225 |
0.799 |
|
| 2015 |
Koldsø H, Andersen OJ, Nikolajsen CL, Scavenius C, Sørensen CS, Underhaug J, Runager K, Nielsen NC, Enghild JJ, Schiøtt B. Early Events in the Amyloid Formation of the A546T Mutant of Transforming Growth Factor Beta Induced Protein (TGFBIp) in Corneal Dystrophies Compared to the Non-Fibrillating R555W and R555Q Mutants. Biochemistry. PMID 26305369 DOI: 10.1021/Acs.Biochem.5B00473 |
0.314 |
|
| 2015 |
Grouleff J, Irudayam SJ, Skeby KK, Schiøtt B. The influence of cholesterol on membrane protein structure, function, and dynamics studied by molecular dynamics simulations. Biochimica Et Biophysica Acta. 1848: 1783-95. PMID 25839353 DOI: 10.1016/J.Bbamem.2015.03.029 |
0.391 |
|
| 2015 |
Grouleff J, Søndergaard S, Koldsø H, Schiøtt B. Properties of an inward-facing state of LeuT: conformational stability and substrate release. Biophysical Journal. 108: 1390-9. PMID 25809252 DOI: 10.1016/J.Bpj.2015.02.010 |
0.423 |
|
| 2014 |
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. Thermodynamic and structural investigation of the specific SDS binding of Humicola insolens cutinase. Protein Science : a Publication of the Protein Society. 23: 1023-35. PMID 24832484 DOI: 10.1002/Pro.2489 |
0.395 |
|
| 2014 |
Hansen SK, Vestergaard M, Thøgersen L, Schiøtt B, Nielsen NC, Vosegaard T. Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations. The Journal of Physical Chemistry. B. 118: 5119-29. PMID 24738559 DOI: 10.1021/Jp5000304 |
0.359 |
|
| 2014 |
Andersen J, Stuhr-Hansen N, Zachariassen LG, Koldsø H, Schiøtt B, Strømgaard K, Kristensen AS. Molecular basis for selective serotonin reuptake inhibition by the antidepressant agent fluoxetine (Prozac). Molecular Pharmacology. 85: 703-14. PMID 24516100 DOI: 10.1124/Mol.113.091249 |
0.302 |
|
| 2014 |
Wilson JN, Ladefoged LK, Babinchak WM, Schiøtt B. Binding-induced fluorescence of serotonin transporter ligands: A spectroscopic and structural study of 4-(4-(dimethylamino)phenyl)-1-methylpyridinium (APP(+)) and APP(+) analogues. Acs Chemical Neuroscience. 5: 296-304. PMID 24460204 DOI: 10.1021/Cn400230X |
0.786 |
|
| 2014 |
Severinsen K, Koldsø H, Thorup KA, Schjøth-Eskesen C, Møller PT, Wiborg O, Jensen HH, Sinning S, Schiøtt B. Binding of mazindol and analogs to the human serotonin and dopamine transporters. Molecular Pharmacology. 85: 208-17. PMID 24214825 DOI: 10.1124/Mol.113.088922 |
0.413 |
|
| 2013 |
Skeby KK, Sørensen J, Schiøtt B. Identification of a common binding mode for imaging agents to amyloid fibrils from molecular dynamics simulations. Journal of the American Chemical Society. 135: 15114-28. PMID 23859103 DOI: 10.1021/Ja405530P |
0.322 |
|
| 2013 |
Sørensen J, Palmer DS, Schiøtt B. Hot-spot mapping of the interactions between chymosin and bovine κ-casein. Journal of Agricultural and Food Chemistry. 61: 7949-59. PMID 23834716 DOI: 10.1021/Jf4021043 |
0.334 |
|
| 2013 |
Koldsø H, Autzen HE, Grouleff J, Schiøtt B. Ligand induced conformational changes of the human serotonin transporter revealed by molecular dynamics simulations. Plos One. 8: e63635. PMID 23776432 DOI: 10.1371/Journal.Pone.0063635 |
0.446 |
|
| 2013 |
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. Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase. Journal of Medicinal Chemistry. 56: 3609-19. PMID 23574308 DOI: 10.1021/Jm4001083 |
0.301 |
|
| 2013 |
Koldsø H, Christiansen AB, Sinning S, Schiøtt B. Comparative modeling of the human monoamine transporters: similarities in substrate binding. Acs Chemical Neuroscience. 4: 295-309. PMID 23421681 DOI: 10.1021/Cn300148R |
0.423 |
|
| 2013 |
Bublitz M, Musgaard M, Poulsen H, Thøgersen L, Olesen C, Schiøtt B, Morth JP, Møller JV, Nissen P. Ion pathways in the sarcoplasmic reticulum Ca2+-ATPase. The Journal of Biological Chemistry. 288: 10759-65. PMID 23400778 DOI: 10.1074/Jbc.R112.436550 |
0.315 |
|
| 2013 |
Grouleff J, Søndergaard S, Schiøtt B. Conformational Stability and Substrate Translocation - A Computational Study of the Leucine Transporter Biophysical Journal. 104: 407a-408a. DOI: 10.1016/J.Bpj.2012.11.2272 |
0.426 |
|
| 2012 |
Kraft JF, Vestergaard M, Schiøtt B, Thøgersen L. Modeling the Self-Assembly and Stability of DHPC Micelles Using Atomic Resolution and Coarse Grained MD Simulations. Journal of Chemical Theory and Computation. 8: 1556-69. PMID 26593649 DOI: 10.1021/Ct200921U |
0.356 |
|
| 2012 |
Severinsen K, Kraft JF, Koldsø H, Vinberg KA, Rothman RB, Partilla JS, Wiborg O, Blough B, Schiøtt B, Sinning S. Binding of the amphetamine-like 1-phenyl-piperazine to monoamine transporters. Acs Chemical Neuroscience. 3: 693-705. PMID 23019496 DOI: 10.1021/Cn300040F |
0.432 |
|
| 2012 |
Musgaard M, Thøgersen L, Schiøtt B, Tajkhorshid E. Tracing cytoplasmic Ca(2+) ion and water access points in the Ca(2+)-ATPase. Biophysical Journal. 102: 268-77. PMID 22339863 DOI: 10.1016/J.Bpj.2011.12.009 |
0.337 |
|
| 2012 |
Rodgers JM, Sørensen J, de Meyer FJ, Schiøtt B, Smit B. Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry. The Journal of Physical Chemistry. B. 116: 1551-69. PMID 22276963 DOI: 10.1021/Jp207837V |
0.308 |
|
| 2011 |
Musgaard M, Thøgersen L, Schiøtt B. Protonation states of important acidic residues in the central Ca²⁺ ion binding sites of the Ca²⁺-ATPase: a molecular modeling study. Biochemistry. 50: 11109-20. PMID 22082179 DOI: 10.1021/Bi201164B |
0.355 |
|
| 2011 |
Koldsø H, Noer P, Grouleff J, Autzen HE, Sinning S, Schiøtt B. Unbiased simulations reveal the inward-facing conformation of the human serotonin transporter and Na(+) ion release. Plos Computational Biology. 7: e1002246. PMID 22046120 DOI: 10.1371/Journal.Pcbi.1002246 |
0.444 |
|
| 2011 |
Sonntag Y, Musgaard M, Olesen C, Schiøtt B, Møller JV, Nissen P, Thøgersen L. Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes. Nature Communications. 2: 304. PMID 21556058 DOI: 10.1038/Ncomms1307 |
0.404 |
|
| 2011 |
Sørensen J, Palmer DS, Qvist KB, Schiøtt B. Initial stage of cheese production: a molecular modeling study of bovine and camel chymosin complexed with peptides from the chymosin-sensitive region of κ-casein. Journal of Agricultural and Food Chemistry. 59: 5636-47. PMID 21476511 DOI: 10.1021/Jf104898W |
0.354 |
|
| 2011 |
Lie MA, Thomsen R, Pedersen CN, Schiøtt B, Christensen MH. Molecular docking with ligand attached water molecules. Journal of Chemical Information and Modeling. 51: 909-17. PMID 21452852 DOI: 10.1021/Ci100510M |
0.304 |
|
| 2011 |
Sørensen J, Periole X, Skeby KK, Marrink S, Schiøtt B. Protofibrillar Assembly Toward the Formation of Amyloid Fibrils Journal of Physical Chemistry Letters. 2: 2385-2390. DOI: 10.1021/Jz2010094 |
0.304 |
|
| 2011 |
Musgaard M, Thøgersen L, Schiøtt B, Tajkhorshid E. Identifying Calcium ion Access Points and Transport Pathways in SERCA Biophysical Journal. 100: 467a. DOI: 10.1016/J.Bpj.2010.12.2742 |
0.341 |
|
| 2010 |
Skovstrup S, Hansen SG, Skrydstrup T, Schiøtt B. Conformational flexibility of chitosan: a molecular modeling study. Biomacromolecules. 11: 3196-207. PMID 20961133 DOI: 10.1021/Bm100736W |
0.341 |
|
| 2010 |
Palmer DS, Christensen AU, Sørensen J, Celik L, Qvist KB, Schiøtt B. Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein. Biochemistry. 49: 2563-73. PMID 20155951 DOI: 10.1021/Bi902193U |
0.427 |
|
| 2010 |
Koldsø H, Severinsen K, Tran TT, Celik L, Jensen HH, Wiborg O, Schiøtt B, Sinning S. The two enantiomers of citalopram bind to the human serotonin transporter in reversed orientations. Journal of the American Chemical Society. 132: 1311-22. PMID 20055463 DOI: 10.1016/J.Bpj.2009.12.2321 |
0.416 |
|
| 2010 |
Sinning S, Musgaard M, Jensen M, Severinsen K, Celik L, Koldsø H, Meyer T, Bols M, Jensen HH, Schiøtt B, Wiborg O. Binding and orientation of tricyclic antidepressants within the central substrate site of the human serotonin transporter. The Journal of Biological Chemistry. 285: 8363-74. PMID 19948720 DOI: 10.1074/Jbc.M109.045401 |
0.42 |
|
| 2010 |
Kraft JF, Bertelsen K, Nielsen NC, Thøgersen L, Schiøtt B. A Coarse Grained Molecular Dynamics Study of the Formation and Structure of Bicelles Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.3088 |
0.41 |
|
| 2010 |
Musgaard M, Møller JV, Nissen P, Thøgersen L, Schiøtt B. Modeling the Membrane Role in Ca2+-ATPase Catalytic Cycle Biophysical Journal. 98: 487a. DOI: 10.1016/J.Bpj.2009.12.2652 |
0.367 |
|
| 2010 |
Sonntag Y, Musgaard M, Olesen C, Møller JV, Schiøtt B, Nissen P, Thøgersen L. Ca2+-Atpase: Lipid-Protein Interaction As Observed in Crystals and MD Simulations Biophysical Journal. 98. DOI: 10.1016/J.Bpj.2009.12.123 |
0.38 |
|
| 2009 |
Bertelsen K, Paaske B, Thøgersen L, Tajkhorshid E, Schiøtt B, Skrydstrup T, Nielsen NC, Vosegaard T. Residue-specific information about the dynamics of antimicrobial peptides from (1)H-(15)N and (2)H solid-state NMR spectroscopy. Journal of the American Chemical Society. 131: 18335-42. PMID 19929000 DOI: 10.1021/Ja908604U |
0.36 |
|
| 2009 |
Yatime L, Buch-Pedersen MJ, Musgaard M, Morth JP, Lund Winther AM, Pedersen BP, Olesen C, Andersen JP, Vilsen B, Schiøtt B, Palmgren MG, Møller JV, Nissen P, Fedosova N. P-type ATPases as drug targets: tools for medicine and science. Biochimica Et Biophysica Acta. 1787: 207-20. PMID 19388138 DOI: 10.1016/J.Bbabio.2008.12.019 |
0.353 |
|
| 2009 |
Dittmer J, Thøgersen L, Underhaug J, Bertelsen K, Vosegaard T, Pedersen JM, Schiøtt B, Tajkhorshid E, Skrydstrup T, Nielsen NC. Incorporation of antimicrobial peptides into membranes: a combined liquid-state NMR and molecular dynamics study of alamethicin in DMPC/DHPC bicelles. The Journal of Physical Chemistry. B. 113: 6928-37. PMID 19368399 DOI: 10.1021/Jp811494P |
0.386 |
|
| 2008 |
Celik L, Davey J, Lund D, Schiøtt B. Exploring interactions of endocrine-disrupting compounds with different conformations of the human estrogen receptor alpha ligand binding domain: a molecular docking study. Chemical Research in Toxicology. 21: 2195-206. PMID 18921983 DOI: 10.1021/Tx800278D |
0.392 |
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| 2008 |
Thøgersen L, Schiøtt B, Vosegaard T, Nielsen NC, Tajkhorshid E. Peptide aggregation and pore formation in a lipid bilayer: a combined coarse-grained and all atom molecular dynamics study. Biophysical Journal. 95: 4337-47. PMID 18676652 DOI: 10.1529/Biophysj.108.133330 |
0.369 |
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| 2008 |
Vosegaard T, Bertelsen K, Pedersen JM, Thøgersen L, Schiøtt B, Tajkhorshid E, Skrydstrup T, Nielsen NC. Resolution enhancement in solid-state NMR of oriented membrane proteins by anisotropic differential linebroadening. Journal of the American Chemical Society. 130: 5028-9. PMID 18341279 DOI: 10.1021/Ja8000612 |
0.334 |
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| 2008 |
Celik L, Sinning S, Severinsen K, Hansen CG, Møller MS, Bols M, Wiborg O, Schiøtt B. Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation. Journal of the American Chemical Society. 130: 3853-65. PMID 18314975 DOI: 10.1021/Ja076403H |
0.355 |
|
| 2008 |
Celik L, Schiøtt B, Tajkhorshid E. Substrate binding and formation of an occluded state in the leucine transporter. Biophysical Journal. 94: 1600-12. PMID 18024499 DOI: 10.1529/Biophysj.107.117580 |
0.448 |
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| 2007 |
Rasmussen BS, Pedersen JM, Sørensen J, Egebjerg J, Schiøtt B, Mortensen KK, Skrydstrup T. Enantioselective proteins: selection, binding studies and molecular modeling of antibodies with affinity towards hydrophobic BINOL derivatives. Chembiochem : a European Journal of Chemical Biology. 8: 1974-80. PMID 17924375 DOI: 10.1002/Cbic.200700295 |
0.323 |
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| 2007 |
Christensen HS, Boye SV, Thinggaard J, Sinning S, Wiborg O, Schiøtt B, Bols M. QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter. Bioorganic & Medicinal Chemistry. 15: 5262-74. PMID 17517511 DOI: 10.1016/J.Bmc.2007.05.015 |
0.34 |
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| 2007 |
Sørensen J, Hamelberg D, Schiøtt B, McCammon JA. Comparative MD analysis of the stability of transthyretin providing insight into the fibrillation mechanism. Biopolymers. 86: 73-82. PMID 17315201 DOI: 10.1002/Bip.20705 |
0.384 |
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| 2007 |
Celik L, Lund JD, Schiøtt B. Conformational dynamics of the estrogen receptor alpha: molecular dynamics simulations of the influence of binding site structure on protein dynamics. Biochemistry. 46: 1743-58. PMID 17249692 DOI: 10.1021/Bi061656T |
0.431 |
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| 2006 |
Jensen JK, Malmendal A, Schiøtt B, Skeldal S, Pedersen KE, Celik L, Nielsen NC, Andreasen PA, Wind T. Inhibition of plasminogen activator inhibitor-1 binding to endocytosis receptors of the low-density-lipoprotein receptor family by a peptide isolated from a phage display library. The Biochemical Journal. 399: 387-96. PMID 16813566 DOI: 10.1042/Bj20060533 |
0.371 |
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| 2005 |
Lie MA, Celik L, Jørgensen KA, Schiøtt B. Cofactor activation and substrate binding in pyruvate decarboxylase. Insights into the reaction mechanism from molecular dynamics simulations. Biochemistry. 44: 14792-806. PMID 16274227 DOI: 10.1021/Bi051134Y |
0.552 |
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| 2005 |
Halland N, Alstrup Lie M, Kjaersgaard A, Marigo M, Schiøtt B, Jørgensen KA. Mechanistic investigation of the 2,5-diphenylpyrrolidine-catalyzed enantioselective alpha-chlorination of aldehydes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 7083-90. PMID 16220562 DOI: 10.1002/Chem.200500776 |
0.431 |
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| 2004 |
Schiøtt B. Possible involvement of collective domain movement in the catalytic reaction of soluble epoxide hydrolase International Journal of Quantum Chemistry. 99: 61-69. DOI: 10.1002/Qua.20110 |
0.303 |
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| 2002 |
Schiøtt B, Bruice TC. Reaction mechanism of soluble epoxide hydrolase: insights from molecular dynamics simulations. Journal of the American Chemical Society. 124: 14558-70. PMID 12465965 DOI: 10.1021/Ja021021R |
0.53 |
|
| 1999 |
Torres RA, Schiøtt B, Bruice TC. Molecular dynamics simulations of ground and transition states for the hydride transfer from formate to NAD+ in the active site of formate dehydrogenase Journal of the American Chemical Society. 121: 8164-8173. DOI: 10.1021/Ja9912731 |
0.486 |
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| 1998 |
Schiøtt B, Iversen BB, Madsen GK, Larsen FK, Bruice TC. On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions. Proceedings of the National Academy of Sciences of the United States of America. 95: 12799-802. PMID 9788994 DOI: 10.1073/Pnas.95.22.12799 |
0.413 |
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| 1998 |
Schiøtt B, Iversen BB, Madsen GKH, Bruice TC. Characterization of the short strong hydrogen bond in benzoylacetone by ab initio calculations and accurate diffraction experiments. Implications for the electronic nature of low-barrier hydrogen bonds in enzymatic reactions Journal of the American Chemical Society. 120: 12117-12124. DOI: 10.1021/Ja982317T |
0.423 |
|
| 1998 |
Schiøtt B, Zheng YJ, Bruice TC. Theoretical investigation of the hydride transfer from formate to NAD+ and the implications for the catalytic mechanism of formate dehydrogenase Journal of the American Chemical Society. 120: 7192-7200. DOI: 10.1021/Ja9807338 |
0.429 |
|
| 1993 |
Schiøtt B, Jørgensen KA. Addition of a carbonyl functionality to titanium carbenes. A study of the mechanism and intermediates in the Tebbe reaction Journal of the Chemical Society, Dalton Transactions. 337-344. DOI: 10.1039/Dt9930000337 |
0.463 |
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| 1993 |
Schiøtt B, Jørgensen KA. The oxidative species on a vanadyl pyrophosphate surface. A model for some steps in the maleic anhydride synthesis Catalysis Today. 16: 79-90. DOI: 10.1016/0920-5861(93)85008-N |
0.317 |
|
| 1992 |
Thomsen DS, Schiøtt B, Jørgensen KA. Regioselective monoepoxidation of 1,3-dienes catalysed by transition-metal complexes Journal of the Chemical Society, Chemical Communications. 1072-1074. DOI: 10.1039/C39920001072 |
0.421 |
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| 1991 |
Schiøtt B, Jørgensen KA. A Mechanistic Study of the Formation of Maleic Anhydride on A Vanadyl Pyrophosphate Surface Studies in Surface Science and Catalysis. 66: 655-664. DOI: 10.1016/S0167-2991(08)62886-4 |
0.363 |
|
| 1989 |
Schiøtt B, Jørgensen KA. Studies of the oxidative addition of some substrates containing carbon-heteroatom bonds to some tungsten and platinum complexes Journal of the Chemical Society, Dalton Transactions. 2099-2107. DOI: 10.1039/Dt9890002099 |
0.444 |
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