Publications by authors named "Dimas Suarez"

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Disposable electrochemical aptasensor for rapid and selective vancomycin detection in clinical samples: Bridging affinity selection, computational modeling and clinical validation.
Magdolna Casian, Oana Hosu-Stancioiu, Ioana Manea, Dimas Suárez, Natalia Díaz

Anal Chim Acta· November 2025

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Exhaustive Spatial Sampling for Complete Topology of the Electrostatic Potential.
Evelio Francisco, Ángel Martín Pendás, Dimas Suárez

J Comput Chem· July 2025

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Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation.
Ana Díaz-Fernández, Carmen S Ciudad, Natalia Díaz, Dimas Suárez, Noemí de-Los-Santos-Álvarez

J Chem Inf Model· April 2025

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Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations.
Roberto López, Dimas Suárez

J Comput Chem· December 2024

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Assessing the Interactions between Snake Venom Metalloproteinases and Hydroxamate Inhibitors Using Kinetic and ITC Assays, Molecular Dynamics Simulations and MM/PBSA-Based Scoring Functions.
Raoni A de Souza, Natalia Díaz, Luis G Fuentes, Adriano Pimenta, Ronaldo A P Nagem

ACS Omega· December 2024

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Atoms in molecules in real space: a fertile field for chemical bonding.
Ángel Martín Pendás, Evelio Francisco, Dimas Suárez, Aurora Costales, Natalia Díaz

Phys Chem Chem Phys· April 2023

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Toward Reliable and Insightful Entropy Calculations on Flexible Molecules.
Natalia Díaz, Dimas Suárez

J Chem Theory Comput· December 2022

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QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach.
Roberto López, Natalia Díaz, Evelio Francisco, Angel Martín-Pendás, Dimas Suárez

J Chem Inf Model· March 2022

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A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy.
Fernando Jiménez-Grávalos, Dimas Suárez

J Chem Theory Comput· August 2021

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Influence of charge configuration on substrate binding to SARS-CoV-2 main protease.
Natalia Díaz, Dimas Suárez

Chem Commun (Camb)· May 2021

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Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A.
Natalia Díaz, Dimas Suárez

J Chem Inf Model· January 2021

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SARS-CoV-2 Main Protease: A Molecular Dynamics Study.
Dimas Suárez, Natalia Díaz

J Chem Inf Model· December 2020

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Aptamers targeting protein-specific glycosylation in tumor biomarkers: general selection, characterization and structural modeling.
Ana Díaz-Fernández, Rebeca Miranda-Castro, Natalia Díaz, Dimas Suárez, Noemí de-Los-Santos-Álvarez

Chem Sci· July 2020

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Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition.
Roberto López, Natalia Díaz, Dimas Suárez

Chemphyschem· January 2020

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Fluorine conformational effects characterized by energy decomposition analysis.
Natalia Díaz, Fernando Jiménez-Grávalos, Dimas Suárez, Evelio Francisco, Ángel Martín-Pendás

Phys Chem Chem Phys· December 2019

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Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods.
Dimas Suárez, Natalia Díaz

J Chem Inf Model· January 2019

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Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions.
Fernando Jiménez-Grávalos, Natalia Díaz, Evelio Francisco, Ángel Martín-Pendás, Dimas Suárez

Chemphyschem· December 2018

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Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions.
Dimas Suárez, Natalia Díaz, Evelio Francisco, Angel Martín Pendás

Chemphyschem· April 2018

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Molecular Dynamics Studies of Matrix Metalloproteases.
Natalia Díaz, Dimas Suárez

Methods Mol Biol· February 2018

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Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes.
Dimas Suárez, Natalia Díaz

J Chem Inf Model· August 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.
Dimas Suárez, Natalia Díaz

Phys Chem Chem Phys· January 2017

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Role of the Protonation State on the Structure and Dynamics of Albumin.
Natalia Díaz, Dimas Suárez

J Chem Theory Comput· April 2016

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Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations.
Raoni Almeida de Souza, Natalia Díaz, Ronaldo Alves Pinto Nagem, Rafaela Salgado Ferreira, Dimas Suárez

J Comput Aided Mol Des· January 2016

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Molecular modeling of bioorganometallic compounds: thermodynamic properties of molybdocene-glutathione complexes and mechanism of Peptide hydrolysis.
Dimas Suárez, Natalia Díaz

Chemphyschem· June 2015

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Sampling Assessment for Molecular Simulations Using Conformational Entropy Calculations.
Dimas Suárez, Natalia Díaz

J Chem Theory Comput· October 2014

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