List of works - Birgit Schiøtt

A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models

scientific article published in May 2008

A Photoswitchable Inhibitor of the Human Serotonin Transporter

scientific article published on 10 April 2020

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

scientific article published on 12 January 2018

Binding and orientation of tricyclic antidepressants within the central substrate site of the human serotonin transporter.

scientific article

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

scientific article

Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation.

scientific article

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

scientific article

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

scientific article published on 21 September 2015

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

scientific article published on 05 February 2014

Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein.

scientific article published in March 2010

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

scientific article published in 1998

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

scientific article published on 19 January 2018

Cofactor activation and substrate binding in pyruvate decarboxylase. Insights into the reaction mechanism from molecular dynamics simulations

scientific article published in November 2005

Comparative MD analysis of the stability of transthyretin providing insight into the fibrillation mechanism

scientific article published on 01 May 2007

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

scientific article published on 8 November 2012

Conformational Changes in the 5-HT3A Receptor Extracellular Domain Measured by Voltage-Clamp Fluorometry

scientific article published on 03 October 2019

Conformational Flexibility of Chitosan: A Molecular Modeling Study

article

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

scientific article published on 23 March 2018

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

scientific article

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

scientific article published on 25 August 2015

Electron density distributions of redox active mixed valence carboxylate bridged trinuclear iron complexes

scientific article published in September 2003

Enantioselective proteins: selection, binding studies and molecular modeling of antibodies with affinity towards hydrophobic BINOL derivatives

scientific article published in November 2007

Exploring interactions of endocrine-disrupting compounds with different conformations of the human estrogen receptor alpha ligand binding domain: a molecular docking study.

scientific article

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

scientific article published on 7 August 2013

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

scientific article published on 8 August 2017

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

scientific article published on 19 August 2013

Importance of C-N bond rotation in N-acyl oxazolidinones in their SmI2-promoted coupling to acrylamides.

scientific article

Incorporation of antimicrobial peptides into membranes: a combined liquid-state NMR and molecular dynamics study of alamethicin in DMPC/DHPC bicelles

scientific article

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

scientific article published in November 2006

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.

scientific article published on 3 May 2011

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

scientific article published in Scientific Reports

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

scientific article

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

scientific article published on 18 July 2016

Ion pathways in the sarcoplasmic reticulum Ca2+-ATPase

scientific article

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

scientific article

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

scientific article (publication date: 2013)

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

article

Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P 2 Lipids

Mechanistic investigation of the 2,5-diphenylpyrrolidine-catalyzed enantioselective alpha-chlorination of aldehydes.

scientific article

Modeling and mutational analysis of the binding mode for the multimodal antidepressant drug vortioxetine to the human 5-HT3A receptor

scientific article published on 26 September 2018

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

scientific article published on 16 April 2012

Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation

scientific article published on 19 March 2019

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

scientific article

Molecular docking with ligand attached water molecules

scientific article published on 31 March 2011

Molecular modeling of neurological membrane proteins − from binding sites to synapses

scientific article published on 23 May 2018

Monoamine transporters: insights from molecular dynamics simulations

scientific article

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

scientific article

Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes

scientific article

On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions

scientific article

P-type ATPases as drug targets: tools for medicine and science.

scientific article published on April 2009

Peptide aggregation and pore formation in a lipid bilayer: a combined coarse-grained and all atom molecular dynamics study

scientific article

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

scientific article

Protonation States of Important Acidic Residues in the Central Ca2+Ion Binding Sites of the Ca2+-ATPase: A Molecular Modeling Study

article

QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter

scientific article published on 10 May 2007

Reaction mechanism of soluble epoxide hydrolase: insights from molecular dynamics simulations

scientific article published in December 2002

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

scientific article published on 20 December 2016

Residue-specific information about the dynamics of antimicrobial peptides from (1)H-(15)N and (2)H solid-state NMR spectroscopy

scientific article published in December 2009

Resolution enhancement in solid-state NMR of oriented membrane proteins by anisotropic differential linebroadening

scientific article published on 15 March 2008

Revealing a Dual Role of Ganglioside Lipids in the Aggregation of Membrane-Associated Islet Amyloid Polypeptide

scientific article published on 20 June 2019

Short Strong Hydrogen Bonds in 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene: An Outlier to Current Hydrogen Bonding Theory?

scientific article published on 01 January 2007

Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics

scientific article published on 28 October 2020

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

scientific article published on 5 November 2013

Structural Basis for Simvastatin Competitive Antagonism of Complement Receptor 3.

scientific article published on 23 June 2016

Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids

scientific article published on 28 October 2019

Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter

scientific article published in 2023

Substrate and inhibitor binding to the serotonin transporter: Insights from computational, crystallographic, and functional studies

scientific article published on 23 February 2019

Substrate binding and formation of an occluded state in the leucine transporter

scientific article

Synthesis of uronic-noeurostegine--a potent bacterial β-glucuronidase inhibitor.

scientific article

Testing theory beyond molecular structure: Electron density distributions of complex molecules

article published in 2003

The Importance of Being Capped: Terminal Capping of an Amyloidogenic Peptide Affects Fibrillation Propensity and Fibril Morphology

scientific article published on 31 October 2014

The Low-Barrier Hydrogen Bond of Deuterated Benzoylacetone Probed by Very Low Temperature Neutron and X-ray Diffraction Studies and Theoretical Calculations

scientific article published on 01 January 2007

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

scientific article

The influence of solvation on short strong hydrogen bonds: a density functional theory study of the Asp-His interaction in subtilisins

scientific article published on 6 February 2004

The oxidative species on a vanadyl pyrophosphate surface

Thermodynamic and structural investigation of the specific SDS binding ofhumicola insolenscutinase

scientific article

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

scientific article published on January 2012

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

scientific article

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

scientific article

List of works by Birgit Schiøtt

A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models

A Photoswitchable Inhibitor of the Human Serotonin Transporter

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

Binding and orientation of tricyclic antidepressants within the central substrate site of the human serotonin transporter.

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

Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation.

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

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

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

Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein.

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

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

Cofactor activation and substrate binding in pyruvate decarboxylase. Insights into the reaction mechanism from molecular dynamics simulations

Comparative MD analysis of the stability of transthyretin providing insight into the fibrillation mechanism

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

Conformational Changes in the 5-HT3A Receptor Extracellular Domain Measured by Voltage-Clamp Fluorometry

Conformational Flexibility of Chitosan: A Molecular Modeling Study

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

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

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

Electron density distributions of redox active mixed valence carboxylate bridged trinuclear iron complexes

Enantioselective proteins: selection, binding studies and molecular modeling of antibodies with affinity towards hydrophobic BINOL derivatives

Exploring interactions of endocrine-disrupting compounds with different conformations of the human estrogen receptor alpha ligand binding domain: a molecular docking study.

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

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

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

Importance of C-N bond rotation in N-acyl oxazolidinones in their SmI2-promoted coupling to acrylamides.

Incorporation of antimicrobial peptides into membranes: a combined liquid-state NMR and molecular dynamics study of alamethicin in DMPC/DHPC bicelles

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

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.

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

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

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

Ion pathways in the sarcoplasmic reticulum Ca2+-ATPase

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

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

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4,5)P 2 Lipids

Mechanistic investigation of the 2,5-diphenylpyrrolidine-catalyzed enantioselective alpha-chlorination of aldehydes.

Modeling and mutational analysis of the binding mode for the multimodal antidepressant drug vortioxetine to the human 5-HT3A receptor

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

Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation

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

Molecular docking with ligand attached water molecules

Molecular modeling of neurological membrane proteins − from binding sites to synapses

Monoamine transporters: insights from molecular dynamics simulations

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

Mutual adaptation of a membrane protein and its lipid bilayer during conformational changes

On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions

P-type ATPases as drug targets: tools for medicine and science.

Peptide aggregation and pore formation in a lipid bilayer: a combined coarse-grained and all atom molecular dynamics study

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

Protonation States of Important Acidic Residues in the Central Ca2+Ion Binding Sites of the Ca2+-ATPase: A Molecular Modeling Study

QSAR studies and pharmacophore identification for arylsubstituted cycloalkenecarboxylic acid methyl esters with affinity for the human dopamine transporter

Reaction mechanism of soluble epoxide hydrolase: insights from molecular dynamics simulations

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

Residue-specific information about the dynamics of antimicrobial peptides from (1)H-(15)N and (2)H solid-state NMR spectroscopy

Resolution enhancement in solid-state NMR of oriented membrane proteins by anisotropic differential linebroadening

Revealing a Dual Role of Ganglioside Lipids in the Aggregation of Membrane-Associated Islet Amyloid Polypeptide

Short Strong Hydrogen Bonds in 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene: An Outlier to Current Hydrogen Bonding Theory?

Simulating Multiple Substrate-Binding Events by γ-Glutamyltransferase Using Accelerated Molecular Dynamics

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

Structural Basis for Simvastatin Competitive Antagonism of Complement Receptor 3.

Structure and Dynamics of Cinnamycin-Lipid Complexes: Mechanisms of Selectivity for Phosphatidylethanolamine Lipids

Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter

Substrate and inhibitor binding to the serotonin transporter: Insights from computational, crystallographic, and functional studies

Substrate binding and formation of an occluded state in the leucine transporter

Synthesis of uronic-noeurostegine--a potent bacterial β-glucuronidase inhibitor.

Testing theory beyond molecular structure: Electron density distributions of complex molecules

The Importance of Being Capped: Terminal Capping of an Amyloidogenic Peptide Affects Fibrillation Propensity and Fibril Morphology

The Low-Barrier Hydrogen Bond of Deuterated Benzoylacetone Probed by Very Low Temperature Neutron and X-ray Diffraction Studies and Theoretical Calculations

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

The influence of solvation on short strong hydrogen bonds: a density functional theory study of the Asp-His interaction in subtilisins

The oxidative species on a vanadyl pyrophosphate surface

Thermodynamic and structural investigation of the specific SDS binding ofhumicola insolenscutinase

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

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

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