1,721,062 research outputs found
Protein-ligand docking using a multi-objective genetic algorithm.
No full textLigand docking is the computational prediction of the bound conformation of a small molecule in a complex starting from its atomic coordinates. A docking procedure is composed of two contributions: a scoring function determining the relative score of different configurations of the ligand and a search procedure exploring the space of the possible ligand orientations and conformations. Scoring functions are often based on calculation of binding energies between ligand and receptor; the search procedures have to find the ligand pose that this corresponds to the absolute minimum of the binding energy landscape. Binding energies are sums of different contributions. Search procedures generally look for the minimum of the global scoring function neglecting the possibility to optimize the search towards each single member or a group of them (for example bonded and non-bonded energies). This work describes the application of a Multi-Objective Genetic Algorithm (MOGA) as a search procedure for a protein-ligand docking problem. The MOGA implementation in modeFRONTIERTM is used to optimize the docking towards each of the different contributions of the docking program Autodock v. 3.05 (http://autodock.scripps.edu) scoring function. MOGA results give a set ofsolutions, each one representing a compromise between the different objectives (the so called Pareto frontier). This could be useful, for example, to get a docked complex that exalts one of the contributions to the total binding energy. The results consist of a set of docked ligand conformations within the 2-objectives Pareto frontier (minimization of bonded energy and minimization of non-bonded energy) having a root mean squared deviation from the crystal structure smaller than 1.5 Å. From the inspection of the Pareto frontier results that the non-bonded interactions effectively have a greater influence than bonded interactions in guiding the search
Caratterizzazione tessutale ultrasonica quantitativa della parete carotidea con metodo backscatter in pazienti con ipercolesterolemia: appropriatezza della metodica e significato clinico dei risultati. Relazione al XXV Congresso Nazionale della Società Italiana di Angiologia e Patologia Vascolare
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Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Breast metastasis from clear cell renal cell carcinoma
No full textIn Western countries, breast cancer is the most common cancer in women, whereas metastases to the breast from extramammary malignancies are extremely rare. We present the case of a 60-year-old woman, who underwent surgery in 2007 for clear cell renal cell carcinoma and who 4 years later presented with a breast metastasis from clear cell renal cell carcinoma
Cerebral pendymoma in a patient with multiple sclerosis. Case report and critical review of the literature
No full textThe oral piezosurgery | [La chirurgia orale piezoelettrica]
No full textThe oral piezosurgery 1. Ultrasonic waves have been used for many years in medicine for several diagnostic and therapeutical purposes 2. Modulated ultrasonic frequency are used in oral surgery since the 70ies, but only in recent years bistomorphometric studies have confirmed their advantages in oral and maxillo-facial surgery. 3. Piezosurgery bandpieces allow highly precise and safe cutting of hard tissue (in particular bone), without harming nerves, vessels and soft tissues. The comfort for the patient is better during and after surgical treatment, with a more rapid healing. 4. The difference in time required for surgical procedures between piezosurgery and conventional technique is negligible today. The little more time necessary is repaid by excellent wound healing, reduced patient stress and no soft tissue injuries. 5. The piezosurgery technique is not only a simple alternative to traditional rotating instruments, but also a new technique for germectomy, impacted or ankylosed teeth, maxillary sinus floor lift, crestal bone splitting, intra and extra oral bone grafting (blocks or chips)
Stone cavity and porosity as limiting factor for biological colonisation: the travertine of Lungotevere (Rome)
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