Publicacions (75) Publicacions de NATALIA DIAZ FERNANDEZ

2023

  1. Atoms in molecules in real space: a fertile field for chemical bonding

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

2021

  1. Influence of charge configuration on substrate binding to SARS-CoV-2 main protease

    Chemical Communications, Vol. 57, Núm. 43, pp. 5314-5317

  2. Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 1, pp. 223-237

2019

  1. Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 1, pp. 421-440

  2. Fluorine conformational effects characterized by energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 45, pp. 25258-25275

2016

  1. Role of the Protonation State on the Structure and Dynamics of Albumin

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 1972-1988

  2. Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

    Journal of Computer-Aided Molecular Design, Vol. 30, Núm. 1, pp. 69-83

2015

  1. Direct methods for computing single-molecule entropies from molecular simulations

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Núm. 1, pp. 1-26