Browsing by author "Díaz Fernández, Natalia"

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

Suárez Rodríguez, Dimas

; Rayón Rico, Víctor Manuel; Díaz Fernández, Natalia

; Valdés González, Haydee

(2011)

Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

(2019)

Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition

López, Roberto; Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

(2020)

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

Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

(2012)

Amphiphilic cyclodextrins: dimerization and diazepam binding explored by molecular dynamics simulations

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

(2022)

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

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2018)

Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling

Díaz Fernández, Ana

; Miranda Castro, Rebeca

; Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

; Santos Álvarez, Noemí de los

; Lobo Castañón, María Jesús

(2020)

Assessing the interactions between snake venom metalloproteinases and hydroxamate inhibitors using kinetic and itc assays, molecular dynamics simulations and mm/pbsa-based scoring functions

de Souza, R. A.; Díaz Fernández, Natalia

; Fuentes, L. G.; Pimenta, A.; Nagem, R. A. P.; Chávez Olórtegui, C.; Schneider, F. S.; Molina, F.; Sánchez, E. F.; Suárez Rodríguez, Dimas

; Ferreira, R. S. (2024)

Atoms in molecules in real space: a fertile field for chemical bonding

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Suárez Rodríguez, Dimas

; Costales Castro, María Aurora

; Díaz Fernández, Natalia

; Munárriz Tabuenca, Julen

; Rocha Rinza, Tomás; Guevara Vela, José Manuel

(2023)

Avances metodológicos en el cálculo de la entropía conformacional y la energía de biomoléculas y su aplicación a modelos de colágeno

Suárez Álvarez, Ernesto

(2011-11-28)

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

Suárez Álvarez, Ernesto

; Díaz Fernández, Natalia

; Méndez Hurtado, Jefferson

; Suárez Rodríguez, Dimas

(2013)

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

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

; López Rodríguez, Ramón

(2014)

Conformational and entropy analyses of extended molecular dynamics simulations of alpha-, beta- and gamma-cyclodextrins and of the beta-cyclodextrin/nabumetone complex

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

(2017)

Direct methods for computing single-molecule entropies from molecular simulations

Suárez Rodríguez, Dimas

; Díaz Fernández, Natalia

(2014)

Entropic Control of the Relative Stability of Triple-helical Collagen Peptide Models

Suárez Álvarez, Ernesto

; Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

(2008)

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

Suárez Álvarez, Ernesto

; Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

(2011)

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

Díaz Fernández, Natalia

; Suárez Rodríguez, Dimas

(2015)

Fluorine conformational effects characterized by energy decomposition analysis

Díaz Fernández, Natalia

; Jiménez Grávalos, Fernando

; Suárez Rodríguez, Dimas

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2019)

From the X-ray Compact Structure to the Elongated Form of the Full-Length MMP-2 Enzyme in Solution: A Molecular Dynamics Study

Díaz Fernández, Natalia

; Suárez Álvarez, Dimas

; Valdés González, Haydee

(2008)

Hidrólisis y aminólisis de antibióticos b-lactámicos: una aproximación teórica

Díaz Fernández, Natalia

(2001-06-07)

Browsing by author "Díaz Fernández, Natalia"

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

Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods ﻿

Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition ﻿

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

Amphiphilic cyclodextrins: dimerization and diazepam binding explored by molecular dynamics simulations ﻿

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

Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling ﻿

Assessing the interactions between snake venom metalloproteinases and hydroxamate inhibitors using kinetic and itc assays, molecular dynamics simulations and mm/pbsa-based scoring functions ﻿

Atoms in molecules in real space: a fertile field for chemical bonding ﻿

Avances metodológicos en el cálculo de la entropía conformacional y la energía de biomoléculas y su aplicación a modelos de colágeno ﻿

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

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

Conformational and entropy analyses of extended molecular dynamics simulations of alpha-, beta- and gamma-cyclodextrins and of the beta-cyclodextrin/nabumetone complex ﻿

Direct methods for computing single-molecule entropies from molecular simulations ﻿

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 ﻿

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 ﻿

Hidrólisis y aminólisis de antibióticos b-lactámicos: una aproximación teórica ﻿

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

Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition

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

Amphiphilic cyclodextrins: dimerization and diazepam binding explored by molecular dynamics simulations

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

Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling

Assessing the interactions between snake venom metalloproteinases and hydroxamate inhibitors using kinetic and itc assays, molecular dynamics simulations and mm/pbsa-based scoring functions

Atoms in molecules in real space: a fertile field for chemical bonding

Avances metodológicos en el cálculo de la entropía conformacional y la energía de biomoléculas y su aplicación a modelos de colágeno

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

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

Conformational and entropy analyses of extended molecular dynamics simulations of alpha-, beta- and gamma-cyclodextrins and of the beta-cyclodextrin/nabumetone complex

Direct methods for computing single-molecule entropies from molecular simulations

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

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

Hidrólisis y aminólisis de antibióticos b-lactámicos: una aproximación teórica