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List of works by Natalia Díaz

A Computational Study of the Deacylation Mechanism of Human Butyrylcholinesterase†

scientific article published on 01 June 2006

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

scientific article published on 2 December 2013

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

scientific article published in August 2001

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

scientific article published on 28 September 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.

scientific article

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

scientific article published on 19 February 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.

scientific article

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

scientific article

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

scientific article

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

scientific article published on 18 July 2011

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

scientific article published in May 2001

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

scientific article published on 28 January 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.

scientific article published on 4 October 2008

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

scientific article published in January 2003

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

scientific article published in March 2005

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

scientific article

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

scientific article published on July 2010

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

scientific article published in January 2010

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

scientific article published on 24 July 2017

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

article

Molecular Dynamics Studies of Matrix Metalloproteases.

scientific article

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

scientific article published on 14 April 2015

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

scientific article published in January 2006

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

scientific article published in February 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

scientific article published in December 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

scientific article

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

scientific article (publication date: 18 January 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

scientific article published in April 1999

Peptide hydrolysis catalyzed by matrix metalloproteinase 2: a computational study

scientific article

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

scientific article published on 30 August 2013

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

scientific article published in November 2006

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

scientific article

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

article

Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations.

scientific article published on 2 October 2014

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

scientific article published on 20 September 2010

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

scientific article

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

scientific article published in July 2010

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

scientific article published on 16 December 2020

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

scientific article published on 16 December 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.

scientific article published on 11 November 2013

Ureases: quantum chemical calculations on cluster models

scientific article

Water-assisted alkaline hydrolysis of monobactams: a theoretical study

scientific article published in February 2002

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