Publicaciones (75) Publicaciones de NATALIA DIAZ FERNANDEZ

2023

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

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

2022

  1. Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations

    Journal of Molecular Liquids, Vol. 349

  2. Peptides recovery from egg yolk lipovitellins by ultrafiltration and their in silico bioactivity analysis

    Food Chemistry, Vol. 379

  3. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524

  4. Toward Reliable and Insightful Entropy Calculations on Flexible Molecules

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 12, pp. 7166-7178

2021

  1. Influence of charge configuration on substrate binding to SARS-CoV-2 main protease

    Chemical Communications, Vol. 57, Núm. 43, pp. 5314-5317

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

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 1, pp. 223-237

2020

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

    ChemPhysChem, Vol. 21, Núm. 1, pp. 99-112

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

    Chemical Science, Vol. 11, Núm. 35, pp. 9402-9413

  3. SARS-CoV-2 Main Protease: A Molecular Dynamics Study

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 5815-5831

2019

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

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 1, pp. 421-440

  2. Fluorine conformational effects characterized by energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 45, pp. 25258-25275

2018

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

    ChemPhysChem, Vol. 19, Núm. 8, pp. 973-987

  2. Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

    ChemPhysChem, Vol. 19, Núm. 24, pp. 3425-3435

2017

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

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1431-1440

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

    Journal of Chemical Information and Modeling, Vol. 57, Núm. 8, pp. 2045-2055

  3. Molecular dynamics studies of matrix metalloproteases

    Methods in Molecular Biology (Humana Press Inc.), pp. 111-134

2016

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

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 1972-1988

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

    Journal of Computer-Aided Molecular Design, Vol. 30, Núm. 1, pp. 69-83

2015

  1. Direct methods for computing single-molecule entropies from molecular simulations

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Núm. 1, pp. 1-26