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Systemic sclerosis (SSc) is a heterogeneous, chronic connective tissue disease, characterized by skin fibrosis as well as vascular and visceral lesions. It can involve the lungs, heart, kidneys, gastrointestinal tract, and bones. The orofacial manifestations of SSc can cause functional, aesthetic, and social distress, resulting in significant psychological implications for the patients. In recent decades, fat grafting improved the aesthetic outcomes in terms of volume deficiency, contour asymmetry, and skin elasticity of the face thanks to the regenerative action of the stem cells contained within it. We describe five cases of a patient with SSc treated with fat grafting used to correct volume loss and facial elasticity of the lips and perioral region on the middle and lower third of the face. All the patients received regular postoperative checks at weeks 1 and 2. A multiple choice questionnaire was administered to assess the degree of tolerability of the procedure. The reliability of the questionnaire was evaluated by calculating the Cronbach alpha using the MedCalc Statistical Software version 20.113. The aim of our study is to describe three different types of fat grafting used to correct volume loss and restore facial elasticity of the lips and perioral region on the middle and lower third of the face. [ABSTRACT FROM AUTHOR]

Background: The first applications of computer-aided design/computer-aided manufacturing (CAD/CAM) in maxillofacial surgery date back to the 1980s. Since then, virtual surgical planning (VSP) has undergone significant development and is now routinely used in daily practice. Indeed, in an extraordinary period, such as that of the current COVID-19 pandemic, it offers a valuable tool in relation to the protection of healthcare workers. In this paper we provide a comprehensive summary of the clinical applications reported in the literature and review our experience using an in-house rapid prototyping technique in the field of maxillofacial surgery. methods: Our research was focused on reconstructive surgery, traumatology (especially in relation to orbital floor and zygomatic arch fractures), and COVID-19 masks. The first step was a radiographic study. Next, computed tomography (CT) scans were segmented in order to obtain a three-dimensional (3D) model. Finally, in the editing phase, through the use of specific software, a customized device for each patient was designed and printed. results: Four reconstructive procedures were performed with a perfect fitting of the surgical device produced by means of VSP. In nine orbital floor fracture cases a good overlapping of the mesh on the orbital floor was obtained. In sixteen zygomatic arch cases the post-operative CT scan showed an excellent fitting of the device and a correct fracture reduction. Regarding the COVID-19 period, six masks and shields produced proved to provide effective protection. conclusions: The timescale and costs required for the production of our "home-made" virtual design are low, which makes this method applicable to a large number of cases, for both ordinary and extraordinary activities. [ABSTRACT FROM AUTHOR]

Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to obtain global optimized minimum structures for chemically stable spherical titania nanoparticles of increasing size, with diameter from 1.5 nm (~300 atoms) to 4.4 nm (~4000 atoms).We use first self-consistent-charge density functional tight-binding (SCC-DFTB) methodology to perform thermal annealing simulations to obtain globally optimized structures and then hybrid density functional theory (DFT) to refine them and to achieve high accuracy in the description of structural and electronic properties. This allows also to assess SCC-DFTB performance in comparison with DFT(B3LYP) results. As a further step, we investigate photoexcitation and photoemission processes involving electron/hole pair formation, separation, trapping and recombination in the nanosphere of medium size by hybrid DFT. Finally, we show how a recently defined new set of parameters for SCC-DFTB allows for a proper description of titania/water multilayers interface, which paves the way for modeling large realistic nanoparticles in aqueous environment. [ABSTRACT FROM AUTHOR]

Background. Among patients with diagnosis of Laryngeal Squamous Cell Carcinoma (LSCC), up to 37.5% of cases may have occult metastasis (OM), and this feature is linked to poor prognosis and high rate of local recurrence. The role of elective neck dissection (END) in clinically negative neck (cN0) LSCC remains controversial. It is of great value to search for low-cost and easily detectable indicators to predict the risk of OM in laryngeal cancer. Recent reports have shown that high values of the neutrophil-to-lymphocyte ratio (NLR) and platelet-to-lymphocyte ratio (PLR) represent a negative prognostic factor in head and neck cancers. The aim of our study has been to investigate the value of pre-treatment NLR and PLR with regard to predicting occult cervical metastasis in cN0 supraglottic and glottic LSCC. Materials and methods. Data of patients affected by LSCC, who had been surgically treated by means of laryngectomy (total, horizontal partial and supracricoid) and END between January 2006 and January 2021, were retrospectively reviewed, using information retrieved from a database dedicated to such procedures in a single tertiary care referral institute. Results. A total of 387 patients were treated for LSCC at our Institute from 2006 to 2021, but only 108 of them met the inclusion criteria. The median age at the time of diagnosis was 64 years (range, 39–89 years). All the tumors were treated with a laryngectomy and an END. A total of 27.7% of patients were found positive for neck node metastasis (the pN+ group), while 78/108 (72.3%) patients were found to be negative for the presence of neck metastasis (the pN0 group). High values of NLR, but not PLR, significantly correlated with the probability of OM, and according to the iterative algorithm of Newton–Raphson, an NLR value of 2.26 corresponds to a probability of OM of 20%. Conclusion. Our analysis revealed a statistical correlation between high NLR pre-treatment values and positive neck OM in patients with LSCC. [ABSTRACT FROM AUTHOR]

Simple Summary: A large number of patients with head and neck squamous cell carcinoma (HNSCC) have an advanced-stage disease (stages III to IVB) that do not respond to therapy despite aggressive, site-specific multimodality therapy and most of them will develop disease recurrence. This is the description of a phase IIb randomized multicenter trial that involves the enrolment of 96 patients. The aim of the study is to verify whether electrochemotherapy performed with bleomycin of head and neck squamous cell carcinoma (HNSCC) relapses of the oral cavity and oropharynx is able to lead to an increase in the objective response rate in comparison with the systemic treatment with cetuximab + platinum-based therapy + 5-fluorouracil. The primary objective is to verify the objective response rate of patients in the control arm compared to the treatment arm. Background: A significant proportion of patients with head and neck squamous cell carcinoma (HNSCC) have advanced-stage disease (stages III to IVB) that do not respond to therapy despite aggressive, site-specific multimodality therapy. A great number of them will develop disease recurrence, with up to 60% risk of local failure and up to 30% risk of distant failure. Therapy can be very demanding for the patient especially when important anatomical structures are involved. For these reasons, therapies that preserve organ functionality in combination with effective local tumor control, like electrochemotherapy (ECT), are of great interest. Until few months ago, systemic cetuximab + platinum-based therapy + 5-fluorouracil represented the standard treatment for HNSCC relapses with a median overall survival of 10.1 months and an objective response rate of 36%. Recently the results of KEYNOTE-048 study were published and a new combination of monoclonal antibody named pembrolizumab and chemotherapy emerged as standard first line therapy of recurrent or metastatic tumor that overexpress tissue PDL-1 (Programmed Death 1 ligand). Nevertheless, a variable percentage from 10 to 15% of patients with recurrent/metastatic disease have a tumor that does not overexpress tissue PDL-1, and therefore, according to the results of the KEYNOTE-048 study, does not benefit from replacement of cetuximab with pembrolizumab. These patients will be treated with the "gold standard": cetuximab, cisplatin/carboplatin and 5-fluorouracil. Aim: To verify whether electrochemotherapy performed with bleomycin of HNSCC relapses of the oral cavity and oropharynx (single relapse on T) is able to lead to an increase in the objective response rate in comparison with the systemic treatment with cetuximab + platinum-based therapy + 5-fluorouracil in patients with PDL-1 negative tumors. Methods: The phase IIb study involves the enrolment of 96 patients who meet the inclusion criteria (48 in the control arm and 48 in the treatment arm). The control arm involves the treatment of HNSCC with systemic treatment (cetuximab + platinum-based therapy + 5-fluorouracil). The treatment arm involves the ECT with bleomycin. The primary objective is to verify the objective response rate of patients in the control arm compared to the treatment arm. [ABSTRACT FROM AUTHOR]

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for local and semilocal density functionals, whereas hybrid functional methods provide an improved description, and local atomic function-based codes such as CRYSTAL17 outperform plane wave codes when it comes to hybrid functional calculations. However, the computational cost of hybrids are still prohibitive for systems of real sizes, in a real environment. Therefore, we here present and critically assess the accuracy of our electrostatic embedding quantum mechanical/molecular mechanical (QM/MM) coupling between CRYSTAL17 and AMBER16, and demonstrate some of its capabilities via the case study of TiO2 NPs in water. First, we produced new Lennard–Jones (LJ) parameters that improve the accuracy of water–water interactions in the B3LYP/TIP3P coupling. We found that optimizing LJ parameters based on water tri- to deca-mer clusters provides a less overstructured QM/MM liquid water description than when fitting LJ parameters only based on the water dimer. Then, we applied our QM/MM coupling methodology to describe the interaction of a 1 nm wide multilayer of water surrounding a spherical TiO2 nanoparticle (NP). Optimizing the QM/MM water–water parameters was found to have little to no effect on the local NP properties, which provide insights into the range of influence that can be attributed to the LJ term in the QM/MM coupling. The effect of adding additional water in an MM fashion on the geometry optimized nanoparticle structure is small, but more evident effects are seen in its electronic properties. We also show that there is good transferability of existing QM/MM LJ parameters for organic molecules–water interactions to our QM/MM implementation, even though these parameters were obtained with a different QM code and QM/MM implementation, but with the same functional. [ABSTRACT FROM AUTHOR]

Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for local and semilocal density functionals, whereas hybrid functional methods provide an improved description, and local atomic function-based codes such as CRYSTAL17 outperform plane wave codes when it comes to hybrid functional calculations. However, the computational cost of hybrids are still prohibitive for systems of real sizes, in a real environment. Therefore, we here present and critically assess the accuracy of our electrostatic embedding quantum mechanical/molecular mechanical (QM/MM) coupling between CRYSTAL17 and AMBER16, and demonstrate some of its capabilities via the case study of TiO₂ NPs in water. First, we produced new Lennard⁻Jones (LJ) parameters that improve the accuracy of water⁻water interactions in the B3LYP/TIP3P coupling. We found that optimizing LJ parameters based on water tri- to deca-mer clusters provides a less overstructured QM/MM liquid water description than when fitting LJ parameters only based on the water dimer. Then, we applied our QM/MM coupling methodology to describe the interaction of a 1 nm wide multilayer of water surrounding a spherical TiO₂ nanoparticle (NP). Optimizing the QM/MM water⁻water parameters was found to have little to no effect on the local NP properties, which provide insights into the range of influence that can be attributed to the LJ term in the QM/MM coupling. The effect of adding additional water in an MM fashion on the geometry optimized nanoparticle structure is small, but more evident effects are seen in its electronic properties. We also show that there is good transferability of existing QM/MM LJ parameters for organic molecules⁻water interactions to our QM/MM implementation, even though these parameters were obtained with a different QM code and QM/MM implementation, but with the same functional.