Lista de obras - Jerry M Parks - Dominio Público Uruguay

A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins

scientific article published on 13 November 2019

Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A β-Lactamase with a Monobactam Substrate

artículo científico publicado en 2016

Benchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.

artículo científico publicado en 2012

Chemical factors that control lignin polymerization

artículo científico publicado en 2013

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

artículo científico publicado en 2012

Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide-MHC Binding Predictions

artículo científico publicado en 2020

Comparative informatics analysis to evaluate site-specific protein oxidation in multidimensional LC-MS/MS data

artículo científico publicado en 2013

Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly

artículo científico publicado en 2019

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

artículo científico publicado en 2018

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

artículo científico publicado en 2015

Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase

artículo científico publicado en 2017

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

artículo científico publicado en 2017

Distribution of mechanical stress in the Escherichia coli cell envelope

artículo científico publicado en 2018

Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions.

artículo científico publicado en 2018

Environmental Mercury Chemistry - In Silico

artículo científico publicado en 2019

Exceptional response and multisystem autoimmune-like toxicities associated with the same T cell clone in a patient with uveal melanoma treated with immune checkpoint inhibitors

article

Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate.

artículo científico publicado en 2005

Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives

artículo científico publicado en 2017

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

artículo científico publicado en 2015

Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding

artículo científico publicado en 2008

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

artículo científico publicado en 2022

Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis

artículo científico publicado en 2019

How to Discover Antiviral Drugs Quickly

artículo científico publicado en 2020

Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers

artículo científico publicado en 2014

Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli.

artículo científico publicado en 2017

Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA

artículo científico publicado en 2019

Kinetics of Enzymatic Mercury Methylation at Nanomolar Concentrations Catalyzed by HgcAB

scientific article published on 17 June 2019

L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study

artículo científico publicado en 2014

Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study

artículo científico publicado en 2019

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

artículo científico publicado en 2016

Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.

artículo científico publicado en 2009

Mechanism of Hg-C protonolysis in the organomercurial lyase MerB.

artículo científico publicado en 2009

Mercury Uptake by Desulfovibrio desulfuricans ND132: Passive or Active?

scientific article published on 16 May 2019

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

artículo científico publicado en 2013

Modeling Mercury in Proteins

artículo científico publicado en 2016

Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane.

artículo científico publicado en 2017

Molecular Properties That Define the Activities of Antibiotics in Escherichia coli and Pseudomonas aeruginosa

artículo científico publicado en 2018

Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum

artículo científico publicado en 2011

Mycolyltransferase from Mycobacterium tuberculosis in covalent complex with tetrahydrolipstatin provides insights into Antigen 85 catalysis.

artículo científico publicado en 2018

OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances

artículo científico publicado en 2022

Predicted structural proteome of <i>Sphagnum divinum</i> and proteome-scale annotation

artículo científico publicado en 2023

Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation

artículo científico publicado en 2015

Quantitative Proteomic Analysis of Biological Processes and Responses of the Bacterium Desulfovibrio desulfuricans ND132 upon Deletion of Its Mercury Methylation Genes

scientific article published on 16 August 2018

Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

scientific article published on 19 April 2018

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.

artículo científico publicado en 2008

Radical coupling reactions in lignin synthesis: a density functional theory study.

artículo científico publicado en 2012

Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-TolC Multidrug Efflux Pump.

artículo científico publicado en 2016

Site-directed mutagenesis of HgcA and HgcB reveals amino acid residues important for mercury methylation

artículo científico publicado en 2015

Structural characterization of intramolecular Hg(2+) transfer between flexibly linked domains of mercuric ion reductase

scientific article published on 26 August 2011

Structure and conformational dynamics of the metalloregulator MerR upon binding of Hg(II).

artículo científico publicado en 2010

Structure and dynamics of a compact state of a multidomain protein, the mercuric ion reductase

artículo científico publicado en 2014

Structure determination of the HgcAB complex using metagenome sequence data: insights into microbial mercury methylation

scientific article published on 19 June 2020

Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

artículo científico publicado en 2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

artículo científico publicado en 2020

Targeted isolation and cultivation of uncultivated bacteria by reverse genomics

scientific article published on 30 September 2019

The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation

artículo científico publicado en 2019

The genetic basis for bacterial mercury methylation

artículo científico publicado en 2013

Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand Binding Equilibria of Aquacobalamin

artículo científico publicado en 2016

Toward the rational design of macrolide antibiotics to combat resistance.

artículo científico publicado en 2017

Why Mercury Prefers Soft Ligands

article

X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs

artículo científico publicado en 2014

β-Barrel proteins tether the outer membrane in many Gram-negative bacteria

artículo científico publicado en 2020

Lista de obras de Jerry M Parks

A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins

Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A β-Lactamase with a Monobactam Substrate

Benchmark interaction energies for biologically relevant noncovalent complexes containing divalent sulfur.

Chemical factors that control lignin polymerization

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide-MHC Binding Predictions

Comparative informatics analysis to evaluate site-specific protein oxidation in multidimensional LC-MS/MS data

Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Distribution of mechanical stress in the Escherichia coli cell envelope

Emerging investigator series: methylmercury speciation and dimethylmercury production in sulfidic solutions.

Environmental Mercury Chemistry - In Silico

Exceptional response and multisystem autoimmune-like toxicities associated with the same T cell clone in a patient with uveal melanoma treated with immune checkpoint inhibitors

Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate.

Exploring Covalent Allosteric Inhibition of Antigen 85C from Mycobacterium tuberculosis by Ebselen Derivatives

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis

How to Discover Antiviral Drugs Quickly

Hydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers

Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli.

Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA

Kinetics of Enzymatic Mercury Methylation at Nanomolar Concentrations Catalyzed by HgcAB

L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study

Ligand-Dependent Sodium Ion Dynamics within the A2A Adenosine Receptor: A Molecular Dynamics Study

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.

Mechanism of Hg-C protonolysis in the organomercurial lyase MerB.

Mercury Uptake by Desulfovibrio desulfuricans ND132: Passive or Active?

Mercury methylation by HgcA: theory supports carbanion transfer to Hg(II).

Modeling Mercury in Proteins

Modeling of the Passive Permeation of Mercury and Methylmercury Complexes Through a Bacterial Cytoplasmic Membrane.

Molecular Properties That Define the Activities of Antibiotics in Escherichia coli and Pseudomonas aeruginosa

Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum

Mycolyltransferase from Mycobacterium tuberculosis in covalent complex with tetrahydrolipstatin provides insights into Antigen 85 catalysis.

OpenMDlr: parallel, open-source tools for general protein structure modeling and refinement from pairwise distances

Predicted structural proteome of <i>Sphagnum divinum</i> and proteome-scale annotation

Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation

Quantitative Proteomic Analysis of Biological Processes and Responses of the Bacterium Desulfovibrio desulfuricans ND132 upon Deletion of Its Mercury Methylation Genes

Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

Quantum Chemical Calculation of p Kas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.

Radical coupling reactions in lignin synthesis: a density functional theory study.

Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-TolC Multidrug Efflux Pump.

Site-directed mutagenesis of HgcA and HgcB reveals amino acid residues important for mercury methylation

Structural characterization of intramolecular Hg(2+) transfer between flexibly linked domains of mercuric ion reductase

Structure and conformational dynamics of the metalloregulator MerR upon binding of Hg(II).

Structure and dynamics of a compact state of a multidomain protein, the mercuric ion reductase

Structure determination of the HgcAB complex using metagenome sequence data: insights into microbial mercury methylation

Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Targeted isolation and cultivation of uncultivated bacteria by reverse genomics

The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation

The genetic basis for bacterial mercury methylation

Toward Quantitatively Accurate Calculation of the Redox-Associated Acid-Base and Ligand Binding Equilibria of Aquacobalamin

Toward the rational design of macrolide antibiotics to combat resistance.

Why Mercury Prefers Soft Ligands

X-ray structure of a Hg2+ complex of mercuric reductase (MerA) and quantum mechanical/molecular mechanical study of Hg2+ transfer between the C-terminal and buried catalytic site cysteine pairs

β-Barrel proteins tether the outer membrane in many Gram-negative bacteria