Theoretical Study of the Gas-Phase Addition of HF and HCI to Ethylene: Analysis of the Catalytic Action of Dimeric Halides. - María Isabel Menéndez Rodríguez; Dimas Suárez; José A. Sordo; Tomás Luis Sordo (J. Comput. Chem., 1995)

Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3, 4-dihydro-1aH-azirine[2, 3-c]pyrrol-2-one to cyanoketene-formaldimine complex. - Saturnino Calvo-Losada; José Joaquín Quirante; Dimas Suárez; Tomás Luis Sordo (J. Comput. Chem., 1998)

Molecular dynamics simulations of the dinuclear zinc–lactamase from Bacteroides fragilis complexed with imipenem. - Dimas Suárez; Natalia Díaz; Kenneth M. Merz Jr. (J. Comput. Chem., 2002)

Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin. - Natalia Díaz; Dimas Suárez; Tomás Luis Sordo (J. Comput. Chem., 2003)

PM3-compatible zinc parameters optimized for metalloenzyme active sites. - Edward N. Brothers; Dimas Suárez; David W. Deerfield II; Kenneth M. Merz Jr. (J. Comput. Chem., 2004)

Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases. - Guillermina Estiu; Dimas Suárez; Kenneth M. Merz Jr. (J. Comput. Chem., 2006)

CENCALC: A computational tool for conformational entropy calculations from molecular simulations. - Ernesto Suárez; Natalia Díaz; Jefferson Méndez; Dimas Suárez (J. Comput. Chem., 2013)

A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes. - Dimas Suárez; Natalia Díaz; Ramón López (J. Comput. Chem., 2014)

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., 2016)

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., 2017)

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., 2019)

SARS-CoV-2 Main Protease: A Molecular Dynamics Study. - Dimas Suárez; Natalia Díaz (J. Chem. Inf. Model., 2020)

Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A. - Natalia Díaz; Dimas Suárez (J. Chem. Inf. Model., 2021)

QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach. - Roberto López; Natalia Díaz; Evelio Francisco; Ángel Martín Pendás; Dimas Suárez (J. Chem. Inf. Model., 2022)

Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations. - Roberto López; Dimas Suárez (J. Comput. Chem., 2024)

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; María Jesús Lobo-Castañón (J. Chem. Inf. Model., 2025)