Natalia Díaz

SARS-CoV-2 Main Protease: A Molecular Dynamics Study

Dimas Suárez, Natalia Díaz · Journal of Chemical Information and Modeling · 2020 · 152 citations · Full text

Ureases:  Quantum Chemical Calculations on Cluster Models

Dimas Suárez, Natalia Díaz, Kenneth M. Merz · Journal of the American Chemical Society · 2003 · 96 citations

Molecular Dynamics Study of the IIA Binding Site in Human Serum Albumin:  Influence of the Protonation State of Lys195 and Lys199

Natalia Díaz, Dimas Suárez, Tomás L. Sordo et al. · Journal of Medicinal Chemistry · 2000 · 72 citations

Entropy Calculations of Single Molecules by Combining the Rigid–Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations

Ernesto Suárez, Natalia Díaz, Dimas Suárez · Journal of Chemical Theory and Computation · 2011 · 70 citations · Full text

Harmonic-oscillator Approximations, Engineering, Molecular Biology +18

Zinc Metallo-β-Lactamase from<i>Bacteroides fragilis</i>:  A Quantum Chemical Study on Model Systems of the Active Site

Natalia Díaz, Dimas Suárez, Kenneth M. Merz · Journal of the American Chemical Society · 2000 · 67 citations

Engineering, Quantum Mechanical Theory, Microbial Physiology +17