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Dynamically Shaping Chaperones. Allosteric Modulators of HSP90 Family as Regulatory Tools of Cell Metabolism in Neoplastic Progression

Frontiers in oncology, 2020-07, Vol.10, p.1177-1177

2020

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The tumor suppressor folliculin inhibits lactate dehydrogenase A and regulates the Warburg effect

Nature structural & molecular biology, 2021-08, Vol.28 (8), p.662-670

2021

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The shape of Au8: gold leaf or gold nugget?

Nanoscale, 2013-07, Vol.5 (14), p.6445-6457

2013

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Designing Molecular Spanners to Throw in the Protein Networks

Chemistry : a European journal, 2020-04, Vol.26 (21), p.4656-4670

2020

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Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Journal of the American Chemical Society, 2016-02, Vol.138 (7), p.2273-2279

2016

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Ring-Closing Metathesis and Nanoparticle Formation Based on Diallyldithiocarbamate Complexes of Gold(I): Synthetic, Structural, and Computational Studies

Inorganic chemistry, 2014-03, Vol.53 (5), p.2404-2416

2014

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Bow to the enemy: How flexibility of host protein receptors can favor SARS-CoV-2

Biophysical journal, 2021-03, Vol.120 (6), p.977-979

2021

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Structures, dynamics, complexes, and functions: From classic computation to artificial intelligence

Current opinion in structural biology, 2024-08, Vol.87, p.102835, Article 102835

2024

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The molecular chaperone TRAP1 in cancer: From the basics of biology to pharmacological targeting

Seminars in cancer biology, 2021-11, Vol.76, p.45-53

2021

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Phosphorylation of the Hsp90 Co-Chaperone Hop Changes its Conformational Dynamics and Biological Function

Journal of molecular biology, 2023-02, Vol.435 (3), p.167931-167931, Article 167931

2023

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Targeting the mitochondrial chaperone TRAP1: strategies and therapeutic perspectives

Trends in pharmacological sciences (Regular ed.), 2021-07, Vol.42 (7), p.566-576

2021

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A Fe2+-dependent self-inhibited state influences the druggability of human collagen lysyl hydroxylase (LH/PLOD) enzymes

Frontiers in molecular biosciences, 2022-08, Vol.9, p.876352-876352

2022

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Frontispiece: Designing Molecular Spanners to Throw in the Protein Networks

Chemistry : a European journal, 2020-04, Vol.26 (21), p.n/a

2020

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Integrating Protein Interaction Surface Prediction with a Fragment-Based Drug Design: Automatic Design of New Leads with Fragments on Energy Surfaces

Journal of chemical information and modeling, 2023-01, Vol.63 (1), p.343-353

2023

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Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

ACS catalysis, 2019-03, Vol.9 (3), p.2381-2394

2019

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SARS-CoV‑2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4687-4700

2021

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The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV‑2 Spike Protein

The journal of physical chemistry letters, 2020-10, Vol.11 (19), p.8084-8093

2020

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Atomistic Simulations of the Mechanisms of the Poorly Catalytic Mitochondrial Chaperone Trap1: Insights into the Effects of Structural Asymmetry on Reactivity

ACS catalysis, 2021-07, Vol.11 (14), p.8605-8620

2021

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Molecular mechanisms of chaperone‐directed protein folding: Insights from atomistic simulations

Protein science, 2024-03, Vol.33 (3), p.e4880-n/a

2024

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NLRP3 monomer functional dynamics: From the effects of allosteric binding to implications for drug design

International journal of biological macromolecules, 2023-08, Vol.246, p.125609-125609, Article 125609

2023

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Decrypting Allostery in Membrane-Bound K‑Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

Journal of the American Chemical Society, 2024-01, Vol.146 (1), p.901-919

2024

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Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3927-3937

2019

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Conformational Behavior of SARS-Cov‑2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences

Journal of chemical theory and computation, 2023-04, Vol.19 (7), p.2120-2134

2023

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Protein Allostery and Ligand Design: Computational Design Meets Experiments to Discover Novel Chemical Probes

Journal of molecular biology, 2022-09, Vol.434 (17), p.167468-167468, Article 167468

2022

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Gas Permeation through Mechanically Resistant Self‐Standing Membranes of a Neat Amorphous Organic Cage

Chemistry : a European journal, 2023-10, Vol.29 (56), p.e202301437-n/a

2023

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Dynamically Shaping Chaperones. Allosteric Modulators of HSP90 Family as Regulatory Tools of Cell Metabolism in Neoplastic Progression

The tumor suppressor folliculin inhibits lactate dehydrogenase A and regulates the Warburg effect

The shape of Au8: gold leaf or gold nugget?

Designing Molecular Spanners to Throw in the Protein Networks

Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Ring-Closing Metathesis and Nanoparticle Formation Based on Diallyldithiocarbamate Complexes of Gold(I): Synthetic, Structural, and Computational Studies

Bow to the enemy: How flexibility of host protein receptors can favor SARS-CoV-2

Structures, dynamics, complexes, and functions: From classic computation to artificial intelligence

The molecular chaperone TRAP1 in cancer: From the basics of biology to pharmacological targeting

Phosphorylation of the Hsp90 Co-Chaperone Hop Changes its Conformational Dynamics and Biological Function

Targeting the mitochondrial chaperone TRAP1: strategies and therapeutic perspectives

A Fe2+-dependent self-inhibited state influences the druggability of human collagen lysyl hydroxylase (LH/PLOD) enzymes

Frontispiece: Designing Molecular Spanners to Throw in the Protein Networks

Integrating Protein Interaction Surface Prediction with a Fragment-Based Drug Design: Automatic Design of New Leads with Fragments on Energy Surfaces

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

SARS-CoV‑2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern

The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV‑2 Spike Protein

Atomistic Simulations of the Mechanisms of the Poorly Catalytic Mitochondrial Chaperone Trap1: Insights into the Effects of Structural Asymmetry on Reactivity

Molecular mechanisms of chaperone‐directed protein folding: Insights from atomistic simulations

NLRP3 monomer functional dynamics: From the effects of allosteric binding to implications for drug design

Decrypting Allostery in Membrane-Bound K‑Ras4B Using Complementary In Silico Approaches Based on Unbiased Molecular Dynamics Simulations

Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations

Conformational Behavior of SARS-Cov‑2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences

Protein Allostery and Ligand Design: Computational Design Meets Experiments to Discover Novel Chemical Probes

Gas Permeation through Mechanically Resistant Self‐Standing Membranes of a Neat Amorphous Organic Cage

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