Publicaciones en las que colabora con NATALIA DIAZ FERNANDEZ (70)

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

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

  3. 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

  2. Extensive simulations of the full-length matrix metalloproteinase-2 enzyme in a prereactive complex with a collagen triple-helical peptide

    Biochemistry, Vol. 54, Núm. 5, pp. 1243-1258