List of works by Pietro Cozzini

Allosteric communication between alpha and beta subunits of tryptophan synthase: modelling the open-closed transition of the alpha subunit

scientific article published on 18 April 2006

Assessing the hydrolytic fate of the masked mycotoxin zearalenone-14-glucoside - A warning light for the need to look at the "maskedome".

scientific article published on 14 November 2016

Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif

scientific article (publication date: 2011)

CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin

scientific article

Chemogenomics of pyridoxal 5'-phosphate dependent enzymes

scientific article published on 19 December 2011

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

Correct protonation states and relevant waters = better computational simulations?

scientific article published on January 2013

Design of O -Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature

scientific article

Energetics of the protein-DNA-water interaction

scientific article

Energy-based prediction of amino acid-nucleotide base recognition

scientific article published on 01 September 2008

Ergot alkaloids: From witchcraft till in silico analysis. Multi-receptor analysis of ergotamine metabolites.

scientific article published on 23 March 2015

Expanding the chemical space of human serine racemase inhibitors

scientific article published on 4 August 2015

Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase

scientific article published on 19 September 2012

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

scientific article

Hazard assessment through hybrid in vitro / in silico approach: The case of zearalenone

scientific article published on 18 May 2015

Hazard identification of cis/trans-zearalenone through the looking-glass

scientific article published on 18 September 2015

Histidine E7 Dynamics Modulates Ligand Exchange between Distal Pocket and Solvent in AHb1 fromArabidopsis thaliana

scientific article published on 14 April 2011

How a Blockchain Approach Can Improve Data Reliability in the COVID-19 Pandemic

publication published on 25 March 2022

Hybrid in Silico/in Vitro Approach for the Identification of Angiotensin I Converting Enzyme Inhibitory Peptides from Parma Dry-Cured Ham.

scientific article

In silico pharmacogenetic approach: The natalizumab case study.

scientific article published on 18 July 2017

Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target

scientific article

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules

scientific article published on 2 February 2006

Modeling the Effect of Phase II Conjugations on Topoisomerase I Poisoning: Pilot Study with Luteolin and Quercetin

scientific article published on 12 June 2014

Modelling the possible bioactivity of ellagitannin-derived metabolites. In silico tools to evaluate their potential xenoestrogenic behavior

scientific article

Molecular modelling approach to evaluate poisoning of topoisomerase I by alternariol derivatives

scientific article

New in Silico Trends in Food Toxicology

scientific article published on 19 September 2018

Rational Design of a User-Friendly Aptamer/Peptide-Based Device for the Detection of Staphylococcus aureus

scientific article published on 02 September 2020

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

scientific article published on 31 January 2008

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

Structural plasticity and functional implications of internal cavities in distal mutants of type 1 non-symbiotic hemoglobin AHb1 from Arabidopsis thaliana.

scientific article

Target flexibility: an emerging consideration in drug discovery and design

scientific article published on 12 September 2008

Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis

scientific article

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery.

scientific article

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

Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces

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

Paulina is supported by:

About Paulina

Help