NATALIA
DIAZ FERNANDEZ
Profesora Titular de Universidad
Publications (75) NATALIA DIAZ FERNANDEZ publications
2023
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Atoms in molecules in real space: a fertile field for chemical bonding
Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262
2022
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Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations
Journal of Molecular Liquids, Vol. 349
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Peptides recovery from egg yolk lipovitellins by ultrafiltration and their in silico bioactivity analysis
Food Chemistry, Vol. 379
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QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524
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Toward Reliable and Insightful Entropy Calculations on Flexible Molecules
Journal of Chemical Theory and Computation, Vol. 18, Núm. 12, pp. 7166-7178
2021
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Influence of charge configuration on substrate binding to SARS-CoV-2 main protease
Chemical Communications, Vol. 57, Núm. 43, pp. 5314-5317
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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
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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
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Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling
Chemical Science, Vol. 11, Núm. 35, pp. 9402-9413
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SARS-CoV-2 Main Protease: A Molecular Dynamics Study
Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 5815-5831
2019
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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
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Fluorine conformational effects characterized by energy decomposition analysis
Physical Chemistry Chemical Physics, Vol. 21, Núm. 45, pp. 25258-25275
2018
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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
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Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions
ChemPhysChem, Vol. 19, Núm. 24, pp. 3425-3435
2017
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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
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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
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Molecular dynamics studies of matrix metalloproteases
Methods in Molecular Biology (Humana Press Inc.), pp. 111-134
2016
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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
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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
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Direct methods for computing single-molecule entropies from molecular simulations
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Núm. 1, pp. 1-26