Area of research
Molecular Biology · Computational Theory and Mathematics
Research interest
Research interests include Protein Structure and Dynamics, Receptor Mechanisms and Signaling, DNA and Nucleic Acid Chemistry, and Computational Drug Discovery Methods.
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements
IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning
Impact of Genetic Variants Associated with Neurodevelopmental Disorders on the WAVE Regulatory Complex
Common characteristics of variants linked to autism spectrum disorder in the WAVE regulatory complex
IR spectroscopy: from experimental spectra to high-resolution structural analysis by integrating simulations and machine learning
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
Molecular basis of the <scp>CYFIP2</scp> and <scp>NCKAP1</scp> autism‐linked variants in the <scp>WAVE</scp> regulatory complex
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET
Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases
An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters
Molecular Dynamics-Assisted Interpretation of Experimentally Determined Intrinsically Disordered Protein Conformational Components: The Case of Human α-Synuclein
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution
Structure-Based Screening Reveals a Ligand That Stabilizes the [2Fe-2S] Clusters of Human mitoNEET and Reduces Ovarian Cancer Cell Proliferation
Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET
Modelling eNvironment for Isoforms (MoNvIso): A general platform to predict structural determinants of protein isoforms in genetic diseases
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
Spinocerebellar ataxia type 14: refining clinicogenetic diagnosis in a rare adult‐onset disorder
The two redox states of the human NEET proteins’ [2Fe–2S] clusters
The balancing act of NEET proteins: Iron, ROS, calcium and metabolism
Accuracy of Molecular Simulation-Based Predictions of <i>k</i> <sub>off</sub> Values: A Metadynamics Study
Molecular Basis of CLC Antiporter Inhibition by Fluoride
Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly
MiMiC: Multiscale Modeling in Computational Chemistry
NEET proteins as novel drug targets for mitochondrial dysfunction
On the accuracy of molecular simulation-based predictions of k <sub>off</sub> values: a Metadynamics study
Promoting transparency and reproducibility in enhanced molecular simulations
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
The unique fold and lability of the [2Fe-2S] clusters of NEET proteins mediate their key functions in health and disease