Publikationen (128) Publikationen von DIMAS SUAREZ RODRIGUEZ

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2024

  1. Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions

    ACS Omega, Vol. 9, Núm. 51, pp. 50599-50621

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

    Journal of Computational Chemistry, Vol. 45, Núm. 32, pp. 2991-3003

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. A Real Space Analysis of Intermolecular Electrostatic Interactions: The Role of Intermolecular Stabilization in Charge Penetration Energy

    RSEQ Symposium

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

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

  4. Intermolecular Electrostatic Interactions in the Short Range: a Quantum Chemical Topology Analysis

    The 2021 ISQBP President’s Meeting

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

    Microchemical Journal, Vol. 170

  6. 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

  7. Unveiling the Charge Penetration Effect: An Interacting Quantum Atoms Study

    #LXChem2021 Conference

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. Assessing Atomic and Group Electrostatic Solvation Energies Following the Interacting Quantum Atoms Approach

    Theoretical Chemistry and Computational Modeling (TCCM): 20 years promoting Excellence in Science