Dimas Suárez

16 papers Journal 16
YearRankTypeTitle / Venue / Authors
2025 J jnl
Refinement and Truncation of DNA Aptamers Based on Molecular Dynamics Simulations: Computational Protocol and Experimental Validation.
J. Chem. Inf. Model.
Ana Díaz-Fernández, Carmen S. Ciudad, Natalia Díaz, Dimas Suárez, Noemí de-los-Santos-Álvarez, María Jesús Lobo-Castañón
2024 J jnl
Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations.
J. Comput. Chem.
Roberto López, Dimas Suárez
2022 J jnl
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach.
J. Chem. Inf. Model.
Roberto López, Natalia Díaz, Evelio Francisco, Ángel Martín Pendás, Dimas Suárez
2021 J jnl
Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A.
J. Chem. Inf. Model.
Natalia Díaz, Dimas Suárez
2020 J jnl
SARS-CoV-2 Main Protease: A Molecular Dynamics Study.
J. Chem. Inf. Model.
Dimas Suárez, Natalia Díaz
2019 J jnl
Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods.
J. Chem. Inf. Model.
Dimas Suárez, Natalia Díaz
2017 J jnl
Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes.
J. Chem. Inf. Model.
Dimas Suárez, Natalia Díaz
2016 J jnl
Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations.
J. Comput. Aided Mol. Des.
Raoni Almeida de Souza, Natalia Díaz, Ronaldo Alves Pinto Nagem, Rafaela Salgado Ferreira, Dimas Suárez
2014 J jnl
A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes.
J. Comput. Chem.
Dimas Suárez, Natalia Díaz, Ramón López
2013 J jnl
CENCALC: A computational tool for conformational entropy calculations from molecular simulations.
J. Comput. Chem.
Ernesto Suárez, Natalia Díaz, Jefferson Méndez, Dimas Suárez
2006 J jnl
Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamases.
J. Comput. Chem.
Guillermina Estiu, Dimas Suárez, Kenneth M. Merz Jr.
2004 J jnl
PM3-compatible zinc parameters optimized for metalloenzyme active sites.
J. Comput. Chem.
Edward N. Brothers, Dimas Suárez, David W. Deerfield II, Kenneth M. Merz Jr.
2003 J jnl
Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
J. Comput. Chem.
Natalia Díaz, Dimas Suárez, Tomás Luis Sordo
2002 J jnl
Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem.
J. Comput. Chem.
Dimas Suárez, Natalia Díaz, Kenneth M. Merz Jr.
1998 J jnl
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.
J. Comput. Chem.
Saturnino Calvo-Losada, José Joaquín Quirante, Dimas Suárez, Tomás Luis Sordo
1995 J jnl
Theoretical Study of the Gas-Phase Addition of HF and HCI to Ethylene: Analysis of the Catalytic Action of Dimeric Halides.
J. Comput. Chem.
María Isabel Menéndez Rodríguez, Dimas Suárez, José A. Sordo, Tomás Luis Sordo