Publications (120) DIMAS SUAREZ RODRIGUEZ publications

2024

  1. Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations

    Journal of Computational Chemistry

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. Speciation of organoarsenicals in aqueous solutions by Raman spectrometry and quantum chemical calculations

    Microchemical Journal, Vol. 175

  4. Toward Reliable and Insightful Entropy Calculations on Flexible Molecules

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

  5. pH-dependent structural changes of arsenic oxoacids in solution and solid phase: Raman spectrometry and computational studies

    Microchemical Journal, Vol. 175

2021

  1. A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4981-4995

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

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

  3. New models involving quantum chemical parameters for assessing the chromatographic retention process

    Microchemical Journal, Vol. 170

  4. 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