Lista de obras - Jens Carlsson - Dominio Público Uruguay

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

Calculations of solute and solvent entropies from molecular dynamics simulations

artículo científico publicado en 2006

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

artículo científico publicado en 2021

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

artículo científico publicado en 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

artículo científico publicado en 2013

Continuum solvation models in the linear interaction energy method

artículo científico publicado en 2006

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2011

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2020

Predicting binding modes from free energy calculations

artículo científico publicado en 2008

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

artículo científico publicado en 2018

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

artículo científico publicado en 2014

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

artículo científico publicado en 2004

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

artículo científico publicado en 2013

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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

Structure-based discovery of A2A adenosine receptor ligands

artículo científico publicado en 2010

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2015

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

artículo científico publicado en 2022

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

artículo científico publicado en 2017

Lista de obras de 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