Lista de obras - Natalia Díaz - Dominio Público Uruguay

A Computational Study of the Deacylation Mechanism of Human Butyrylcholinesterase†

artículo científico publicado en 2006

A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: application to molybdocene-cysteine complexes

artículo científico publicado en 2013

A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: consequences for immunochemistry of penicillins

artículo científico publicado en 2001

Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

artículo científico publicado en 2011

Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations

article

An integrated computational and experimental approach to gaining selectivity for MMP-2 within the gelatinase subfamily.

artículo científico publicado en 2014

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

artículo científico publicado en 2018

Assessing the Protonation State of Drug Molecules: The Case of Aztreonam

scientific article published on 01 June 2006

CENCALC: A computational tool for conformational entropy calculations from molecular simulations

scientific article published on 01 September 2013

Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex.

artículo científico publicado en 2016

Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.

artículo científico publicado en 2003

Entropic control of the relative stability of triple-helical collagen peptide models

artículo científico publicado en 2008

Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations

artículo científico publicado en 2011

Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations

artículo científico publicado en 2001

Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide

artículo científico publicado en 2015

Fluorine conformational effects characterized by energy decomposition analysis

scientific article published on 07 November 2019

From the X-ray compact structure to the elongated form of the full-length MMP-2 enzyme in solution: a molecular dynamics study.

artículo científico publicado en 2008

Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin

artículo científico publicado en 2003

Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: a molecular dynamics study

artículo científico publicado en 2005

Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations

artículo científico publicado en 2004

Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock

artículo científico publicado en 2010

Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations

artículo científico publicado en 2010

Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes.

artículo científico publicado en 2017

Molecular Dynamics Simulations of Matrix Metalloproteinase 2: Role of the Structural Metal Ions†,‡

article

Molecular Dynamics Studies of Matrix Metalloproteases.

artículo científico publicado en 2017

Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis

artículo científico publicado en 2015

Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: insights into the base catalyst for acylation

artículo científico publicado en 2006

Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothin

artículo científico publicado en 2005

Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate

article

Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from Bacteroides fragilis complexed with imipenem

artículo científico publicado en 2002

Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism

artículo científico publicado en 2001

Molecular dynamics study of the IIA binding site in human serum albumin: influence of the protonation state of Lys195 and Lys199

artículo científico publicado en 2001

Monoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

scientific article published on 01 February 2008

NH(3)-Assisted Ammonolysis of beta-Lactams: A Theoretical Study.

artículo científico publicado en 1999

Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study

artículo científico publicado en 2008

Progress towards water-soluble triazole-based selective MMP-2 inhibitors.

artículo científico publicado en 2013

Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases

artículo científico publicado en 2006

Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study.

artículo científico publicado en 2008

Role of the Protonation State on the Structure and Dynamics of Albumin

article

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations.

artículo científico publicado en 2014

Strong in vitro activities of two new rifabutin analogs against multidrug-resistant Mycobacterium tuberculosis

artículo científico publicado en 2010

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

artículo científico publicado en 2009

Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: a theoretical point of view.

artículo científico publicado en 2010

Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A

artículo científico publicado en 2020

Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

artículo científico publicado en 2015

Unraveling the molecular structure of the catalytic domain of matrix metalloproteinase-2 in complex with a triple-helical peptide by means of molecular dynamics simulations.

artículo científico publicado en 2013

Ureases: quantum chemical calculations on cluster models

artículo científico publicado en 2003

Water-assisted alkaline hydrolysis of monobactams: a theoretical study

artículo científico publicado en 2002

Lista de obras de Natalia Díaz

A Computational Study of the Deacylation Mechanism of Human Butyrylcholinesterase†

A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: application to molybdocene-cysteine complexes

A theoretical study of the aminolysis reaction of lysine 199 of human serum albumin with benzylpenicillin: consequences for immunochemistry of penicillins

Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies

Alternative Interdomain Configurations of the Full-Length MMP-2 Enzyme Explored by Molecular Dynamics Simulations

An integrated computational and experimental approach to gaining selectivity for MMP-2 within the gelatinase subfamily.

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

Assessing the Protonation State of Drug Molecules: The Case of Aztreonam

CENCALC: A computational tool for conformational entropy calculations from molecular simulations

Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- and γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex.

Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.

Entropic control of the relative stability of triple-helical collagen peptide models

Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations

Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations

Extensive Simulations of the Full-Length Matrix Metalloproteinase-2 Enzyme in a Prereactive Complex with a Collagen Triple-Helical Peptide

Fluorine conformational effects characterized by energy decomposition analysis

From the X-ray compact structure to the elongated form of the full-length MMP-2 enzyme in solution: a molecular dynamics study.

Insights into the acylation mechanism of class A beta-lactamases from molecular dynamics simulations of the TEM-1 enzyme complexed with benzylpenicillin

Insights into the base catalysis exerted by the DD-transpeptidase from Streptomyces K15: a molecular dynamics study

Insights into the phosphoryl-transfer mechanism of cAMP-dependent protein kinase from quantum chemical calculations and molecular dynamics simulations

Interdomain Conformations in the Full-Length MMP-2 Enzyme Explored by Protein-Protein Docking Calculations Using pyDock

Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations

Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes.

Molecular Dynamics Simulations of Matrix Metalloproteinase 2: Role of the Structural Metal Ions†,‡

Molecular Dynamics Studies of Matrix Metalloproteases.

Molecular Modeling of Bioorganometallic Compounds: Thermodynamic Properties of Molybdocene-Glutathione Complexes and Mechanism of Peptide Hydrolysis

Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: insights into the base catalyst for acylation

Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothin

Molecular dynamics simulations of the active matrix metalloproteinase-2: Positioning of the N-terminal fragment and binding of a small peptide substrate

Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from Bacteroides fragilis complexed with imipenem

Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism

Molecular dynamics study of the IIA binding site in human serum albumin: influence of the protonation state of Lys195 and Lys199

Monoligand Zn(II) Complexes: Ab Initio Benchmark Calculations and Comparison with Density Functional Theory Methodologies

NH(3)-Assisted Ammonolysis of beta-Lactams: A Theoretical Study.

Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study

Progress towards water-soluble triazole-based selective MMP-2 inhibitors.

Quantum chemical study on the coordination environment of the catalytic zinc ion in matrix metalloproteinases

Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study.

Role of the Protonation State on the Structure and Dynamics of Albumin

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations.

Strong in vitro activities of two new rifabutin analogs against multidrug-resistant Mycobacterium tuberculosis

Thermochemical Fragment Energy Method for Biomolecules: Application to a Collagen Model Peptide.

Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: a theoretical point of view.

Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A

Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

Unraveling the molecular structure of the catalytic domain of matrix metalloproteinase-2 in complex with a triple-helical peptide by means of molecular dynamics simulations.

Ureases: quantum chemical calculations on cluster models

Water-assisted alkaline hydrolysis of monobactams: a theoretical study