Lista de obras - Holger Gohlke - Dominio Público Uruguay

A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins

artículo científico publicado en 2011

AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools

artículo científico publicado en 2020

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.

artículo científico publicado en 2016

Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors ⬇️

artículo científico publicado el 22 de agosto de 2012

Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines

artículo científico publicado en 2017

Automated and optimally FRET-assisted structural modeling

artículo científico publicado en 2020

Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif

scientific article published on 16 October 2019

Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion ⬇️

artículo científico publicado el 25 de septiembre de 2013

Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1-42)

artículo científico publicado en 2020

Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae

scientific article published on 16 September 2020

Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis

artículo científico publicado en 2017

Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers

artículo científico publicado en 2019

Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functions

artículo científico publicado en 2007

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function ⬇️

artículo científico publicado el 8 de abril de 2013

Converging a Knowledge-Based Scoring Function: DrugScore2018

scientific article published on 18 December 2018

Corrigendum to: Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day

artículo científico publicado en 2021

Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design

scientific article published on 06 May 2019

Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups

artículo científico publicado en 2017

Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity

artículo científico publicado en 2018

Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulations

artículo científico publicado en 2019

DrugScoreRNA--knowledge-based scoring function to predict RNA-ligand interactions

artículo científico publicado en 2007

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

artículo científico publicado en 2017

Effects of novel HDAC inhibitors on urothelial carcinoma cells.

artículo científico publicado en 2018

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations

artículo científico publicado en 2016

Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery

artículo científico publicado en 2017

Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis

artículo científico publicado en 2020

Foamy Viruses, Bet, and APOBEC3 Restriction

artículo científico publicado en 2021

From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein–Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia ⬇️

artículo científico publicado el 12 de septiembre de 2013

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations ⬇️

artículo científico publicado el 23 de agosto de 2010

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein–Protein Interface ⬇️

artículo científico publicado el 27 de diciembre de 2011

How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein–Protein Interfaces? ⬇️

artículo científico publicado el 30 de octubre de 2012

Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation

scientific article published in Scientific Reports

Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling

artículo científico publicado en 2021

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations

artículo científico publicado en 2016

Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts

scientific article published on 11 July 2019

Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.

artículo científico publicado en 2017

N 6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels

scientific article published on 15 October 2019

Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view

scientific article published on 21 January 2019

On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation

artículo científico publicado en 2018

On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.

artículo científico publicado en 2017

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building

artículo científico publicado en 2019

Partially inserted nascent chain unzips the lateral gate of the Sec translocon

artículo científico publicado en 2019

Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication

artículo científico publicado en 2019

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins ⬇️

artículo científico publicado el 30 de septiembre de 2011

Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day

artículo científico publicado en 2019

Quality matters: extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins

artículo científico publicado en 2014

Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins

artículo científico publicado en 2020

Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1.

artículo científico publicado en 2018

Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma

artículo científico publicado en 2022

Resolving dynamics and function of transient states in single enzyme molecules

scientific article published on 06 March 2020

Steering protein-ligand docking with quantitative NMR chemical shift perturbations

artículo científico publicado en 2009

Structural, mechanistic, and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa

scientific article published on 10 May 2022

Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5

artículo científico publicado en 2021

Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity

artículo científico publicado en 2021

Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction

artículo científico publicado en 2019

Synthesis of Peptoid-Based Class I-Selective Histone Deacetylase Inhibitors with Chemosensitizing Properties

scientific article published on 17 December 2019

Systematic analysis of ATG13 domain requirements for autophagy induction.

artículo científico publicado en 2017

Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A

scientific article published on 16 January 2020

Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response

artículo científico publicado en 2018

Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.

artículo científico publicado en 2017

The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A

scientific article published on 16 October 2019

TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning

artículo científico publicado en 2021

TopModel: Template-Based Protein Structure Prediction at Low Sequence Identity Using Top-Down Consensus and Deep Neural Networks

scientific article published on 06 February 2020

TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks

artículo científico publicado en 2021

TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment

artículo científico publicado en 2018

Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase

artículo científico publicado en 2012

α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds.

artículo científico publicado en 2017

Lista de obras de Holger Gohlke

A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins

AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.

Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors ⬇️

Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines

Automated and optimally FRET-assisted structural modeling

Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif

Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion ⬇️

Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1-42)

Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae

Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis

Co-culture of the fungus <i>Fusarium tricinctum</i> with <i>Streptomyces lividans</i> induces production of cryptic naphthoquinone dimers

Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functions

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function ⬇️

Converging a Knowledge-Based Scoring Function: DrugScore2018

Corrigendum to: Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day

Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design

Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups

Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity

Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulations

DrugScoreRNA--knowledge-based scoring function to predict RNA-ligand interactions

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

Effects of novel HDAC inhibitors on urothelial carcinoma cells.

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations

Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery

Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis

Foamy Viruses, Bet, and APOBEC3 Restriction

From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein–Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia ⬇️

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations ⬇️

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein–Protein Interface ⬇️

How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein–Protein Interfaces? ⬇️

Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation

Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations

Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts

Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.

N 6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels

Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view

On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation

On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building

Partially inserted nascent chain unzips the lateral gate of the Sec translocon

Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins ⬇️

Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day

Quality matters: extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins

Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins

Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1.

Recurrent Germline Variant in <i>RAD21</i> Predisposes Children to Lymphoblastic Leukemia or Lymphoma

Resolving dynamics and function of transient states in single enzyme molecules

Steering protein-ligand docking with quantitative NMR chemical shift perturbations

Structural, mechanistic, and physiological insights into phospholipase A-mediated membrane phospholipid degradation in <i>Pseudomonas aeruginosa</i>

Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5

Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity

Surprising Non-Additivity of Methyl Groups in Drug-Kinase Interaction

Synthesis of Peptoid-Based Class I-Selective Histone Deacetylase Inhibitors with Chemosensitizing Properties

Systematic analysis of ATG13 domain requirements for autophagy induction.

Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A

Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response

Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.

The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A

TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning

TopModel: Template-Based Protein Structure Prediction at Low Sequence Identity Using Top-Down Consensus and Deep Neural Networks

TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks

TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment

Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase

α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds.