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List of works by Micaela Fornabaio

Complexity in modeling and understanding protonation states: computational titration of HIV-1-protease-inhibitor complexes

scientific article

Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.

scientific article

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets

scientific article

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

article

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water

scientific article published in June 2002

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes

scientific article published in October 2003

The consequences of scoring docked ligand conformations using free energy correlations

scientific article

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm

scientific article

Water: How to evaluate its contribution in protein-ligand interactions

article by Pietro Cozzini et al published 2005 in International Journal of Quantum Chemistry

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