Publications de Andrea Cavalli

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BRCA2 and RAD51 are two proteins that play a central role in homologous recombination (HR) and DNA double strand break (DSB) repair. BRCA2 assists RAD51 fibrillation and defibrillation through binding with its eight BRC repeats, with BRC4 being one of the ...

Bipolar disorder is a complex neuropsychiatric condition with a significant unmet medical need, as current treatments lack disease-modifying properties and multimodal therapeutic effects. To overcome the limitations of single-target drugs, we designed dual ...

Analyzing molecular surfaces to predict functional sites and identify protein cavities for small molecule binding is essential in structural biology and drug discovery, particularly when targeting allosteric sites or designing PROTACs. Moreover, measuring ...

The RAD51-BRCA2 interaction is central to DNA repair through homologous recombination. Emerging evidence indicates RAD51 overexpression and its correlation with chemoresistance in various cancers, suggesting RAD51-BRCA2 inhibition as a compelling avenue fo ...

Breast carcinoma is the most prevalent cancer among women globally. It has variable clinical courses depending on the stage and clinical-biological features. This case report describes a 56-year-old female with invasive breast cancer without estrogen or pr ...

The BRCA2-RAD51 interaction remains an intriguing target for cancer drug discovery due to its vital role in DNA damage repair mechanisms, which cancer cells become particularly reliant on. Moreover, RAD51 has many synthetically lethal partners, including P ...

The R257(8)C mutation in smooth muscle actins, ACTG2 and ACTA2, is the most frequent cause of severe genetic diseases: namely, visceral myopathy, and familial thoracic aortic aneurysms and dissections, which respectively, stem from impairment of the viscer ...

Drug design is both a time consuming and expensive endeavour. Computational strategies offer viable options to address this task; deep learning approaches in particular are indeed gaining traction for their capability of dealing with chemical structures. A ...

Estimating free energy is a fundamental computational challenge, especially in complex biological systems characterised by numerous degrees of freedom. In this study, we investigate the potential of leveraging non-equilibrium free energy estimators within ...

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

As medical datasets rapidly expand, creating detailed annotations of different body structures becomes increasingly expensive and time-consuming. We consider that requesting radiologists to create detailed annotations is unnecessarily burdensome and that p ...

In the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm.

Andrea Cavalli

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Preomic profile of BxPC-3 cells after treatment with BRC4

Rational Optimization of D3r/gsk-3(3 Dual Target-directed Ligands as Potential Treatment for Bipolar Disorder: Design, Synthesis, X-ray Crystallography, Molecular Dynamics Simulations, In Vitro Adme, And In Vivo Pharmacokinetic Studies

NanoShaperWeb: Molecular Surface and Pocket Detection Made Visual

Investigating synthetic lethality and PARP inhibitor resistance in pancreatic cancer through enantiomer differential activity

Multiomic analysis of HER2-enriched and AR-positive breast carcinoma with apocrine differentiation and an oligometastatic course: a case report

An 19F NMR fragment-based approach for the discovery and development of BRCA2-RAD51 inhibitors to pursuit synthetic lethality in combination with PARP inhibition in pancreatic cancer

Dynamical features of smooth muscle actin pathological mutants: The arginine-257(258)-Cysteine cases

AMCG: a graph dual atomic-molecular conditional molecular generator

Bidirectional path-based non-equilibrium simulations for binding free energy

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Label Critic: Design Data Before Models

The Need to Implement Fair Principles in Biomolecular Simulations

Binding Free Energy Calculations Based on the Path Collective Variable along a String Pathway