Natalia Díaz

11 papers Journal 11

Year	Rank	Type	Title / 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
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
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.