Natalia Díaz

Publication Activity (10 Years)

Years Active: 2002-2022
Publications (10 Years): 6

Top Topics

Strengths And Weaknesses

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Roberto López, Natalia Díaz, Evelio Francisco, Ángel Martín Pendás, Dimas Suárez
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach. J. Chem. Inf. Model. 62 (6) (2022)
Natalia Díaz, Dimas Suárez
Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A. J. Chem. Inf. Model. 61 (1) (2021)
Dimas Suárez, Natalia Díaz
SARS-CoV-2 Main Protease: A Molecular Dynamics Study. J. Chem. Inf. Model. 60 (12) (2020)
Dimas Suárez, Natalia Díaz
Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods. J. Chem. Inf. Model. 59 (1) (2019)
Dimas Suárez, Natalia Díaz
Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes. J. Chem. Inf. Model. 57 (8) (2017)
Raoni Almeida de Souza, Natalia Díaz, Ronaldo Alves Pinto Nagem, Rafaela Salgado Ferreira, Dimas Suárez
Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations. J. Comput. Aided Mol. Des. 30 (1) (2016)
Dimas Suárez, Natalia Díaz, Ramón López
A combined semiempirical and DFT computational protocol for studying bioorganometallic complexes: Application to molybdocene-cysteine complexes. J. Comput. Chem. 35 (4) (2014)
Ernesto Suárez, Natalia Díaz, Jefferson Méndez, Dimas Suárez
CENCALC: A computational tool for conformational entropy calculations from molecular simulations. J. Comput. Chem. 34 (23) (2013)
Natalia Díaz, Dimas Suárez, Tomás Luis Sordo
Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin. J. Comput. Chem. 24 (15) (2003)
Dimas Suárez, Natalia Díaz, Kenneth M. Merz Jr.
Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem. J. Comput. Chem. 23 (16) (2002)