List of works - Jens Carlsson

Absolute and relative entropies from computer simulation with applications to ligand binding

scientific article published on 01 April 2005

Absolute hydration entropies of alkali metal ions from molecular dynamics simulations

scientific article published on 01 July 2009

Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate

scientific article

Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling

scientific article published on 9 August 2017

Calculations of solute and solvent entropies from molecular dynamics simulations

scientific article published on 08 September 2006

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

scientific article published on 13 May 2021

Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method

scientific article published on 01 February 2009

Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase

scientific article published on 12 April 2008

Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor

scientific article

Continuum solvation models in the linear interaction energy method

scientific article published on 01 June 2006

Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures

scientific article published on July 2015

Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats

scientific article published on 30 January 2018

Docking Finds GPCR Ligands in Dark Chemical Matter

scientific article published on 13 January 2020

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease

scientific article published on 15 June 2018

Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches

scientific article published on 07 February 2020

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site

scientific article

Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space

scientific article published on 20 September 2017

Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models

scientific article published on 22 November 2015

Functional validation of virtual screening for novel agents with general anesthetic action at ligand-gated ion channels

scientific article published on 15 August 2013

Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies

scientific article published on 01 November 2007

Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations

scientific article published on 12 November 2014

Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries

scientific article

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

scientific article

Mapping the Interface of a GPCR Dimer: A Structural Model of the A2A Adenosine and D2 Dopamine Receptor Heteromer.

scientific article

Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.

scientific article published on 13 February 2015

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

scientific article published on 13 March 2020

Predicting binding modes from free energy calculations

scientific article published on 12 April 2008

Prediction of ordered water molecules in protein binding sites from molecular dynamics simulations: The impact of ligand binding on hydration networks.

scientific article published on 8 January 2018

Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex.

scientific article published on 22 August 2014

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

scientific article

Proton uptake and pKa changes in the uncoupled Asn139Cys variant of cytochrome c oxidase

scientific article published on 25 January 2013

Role of aspartate 132 at the orifice of a proton pathway in cytochrome c oxidase

scientific article published on 14 May 2013

Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine

scientific article published on 17 July 2014

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

scientific article published on 16 October 2018

Structure-Based Discovery of Selective Serotonin 5-HT 1B Receptor Ligands

scholarly article by David Rodríguez published in August 2014

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.

scientific article

Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library

scientific article published on 28 August 2017

Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists

scientific article published on 30 July 2012

Structure-based discovery of A2A adenosine receptor ligands

scientific article

Structure-based discovery of antagonists of nuclear receptor LRH-1.

scientific article published on 10 May 2013

Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis

scientific article

The tyrosine Y2502.39 in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled.

scientific article published on 28 June 2017

Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands.

scientific article published on 12 June 2015

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

scientific article published on 10 February 2022

Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease

scientific article

List of works by Jens Carlsson

Absolute and relative entropies from computer simulation with applications to ligand binding

Absolute hydration entropies of alkali metal ions from molecular dynamics simulations

Active site of epoxide hydrolases revisited: a noncanonical residue in potato StEH1 promotes both formation and breakdown of the alkylenzyme intermediate

Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling

Calculations of solute and solvent entropies from molecular dynamics simulations

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method

Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase

Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor

Continuum solvation models in the linear interaction energy method

Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures

Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats

Docking Finds GPCR Ligands in Dark Chemical Matter

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease

Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches

Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site

Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space

Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models

Functional validation of virtual screening for novel agents with general anesthetic action at ligand-gated ion channels

Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies

Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations

Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

Mapping the Interface of a GPCR Dimer: A Structural Model of the A2A Adenosine and D2 Dopamine Receptor Heteromer.

Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

Predicting binding modes from free energy calculations

Prediction of ordered water molecules in protein binding sites from molecular dynamics simulations: The impact of ligand binding on hydration networks.

Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex.

Proton binding to proteins: pK(a) calculations with explicit and implicit solvent models.

Proton uptake and pKa changes in the uncoupled Asn139Cys variant of cytochrome c oxidase

Role of aspartate 132 at the orifice of a proton pathway in cytochrome c oxidase

Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

Structure-Based Discovery of Selective Serotonin 5-HT 1B Receptor Ligands

Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.

Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library

Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists

Structure-based discovery of A2A adenosine receptor ligands

Structure-based discovery of antagonists of nuclear receptor LRH-1.

Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis

The tyrosine Y2502.39 in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled.

Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands.

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease