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List of works by Emiliano Ippoliti

A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases.

scientific article published on 16 August 2016

All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s

scientific article published on 29 January 2020

Bioinorganic Chemistry of Parkinson’s Disease: Structural Determinants for the Copper-Mediated Amyloid Formation of Alpha-Synuclein

scientific article published on 22 October 2010

Conformational fluctuations of UreG, an intrinsically disordered enzyme

scientific article published on 18 April 2013

Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA

article

Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation

scientific article published on 17 February 2017

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

scientific article published on 25 September 2019

Geometric phase for open quantum systems and stochastic unravelings

scientific article published on 8 June 2006

Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations

scientific article published on 01 December 2014

Ion permeation in the NanC porin from Escherichia coli: free energy calculations along pathways identified by coarse-grain simulations

scientific article published on 22 October 2013

Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1

scientific article published on 28 December 2020

Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution

scientific article published in July 2009

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

scientific article published on 6 May 2019

Molecular Basis of CLC Antiporter Inhibition by Fluoride

scientific article published on 09 April 2020

Molecular Recognition of Platinated DNA from Chromosomal HMGB1.

scientific article published on 10 July 2014

Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer

scientific article

On the energy increase in space-collapse models

Platination of the copper transporter ATP7A involved in anticancer drug resistance

scientific article published in August 2014

Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme

scientific article published on 10 May 2019

Proton Dynamics in Protein Mass Spectrometry. ⬇️

scientific article published on 16 February 2017

Role of the Membrane Dipole Potential for Proton Transport in Gramicidin A Embedded in a DMPC Bilayer.

scientific article published on 9 July 2013

Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2 Calculations

scientific article published on November 2010

Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach

scientific article

Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone atox1 in aqueous solution.

scientific article published on 8 August 2014

Structural prediction of a rhodamine-based biosensor and comparison with biophysical data.

scientific article

Structure and dynamics of oligonucleotides in the gas phase

scientific article published on 21 November 2014

Towards Quantum Superpositions of a Mirror: An Exact Open Systems Analysis

scientific article published in Physical Review Letters

Towards quantum superpositions of a mirror: an exact open systems analysis—calculational details

scientific article published on 10 March 2005

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

scientific article published on 14 December 2021

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