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He–, Ne–, and Ar–phosgene intermolecular potential energy surfaces
(ACS Publications, 2013-04-12)
[Abstract] Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He–, Ne–, and Ar–phosgene complexes. We considered a representative number of intermolecular geometries for which we ...
Biomedical data integration in computational drug design and bioinformatics
(Bentham Science, 2013)
[Abstract In recent years, in the post genomic era, more and more data is being generated by biological high throughput technologies, such as proteomics and transcriptomics. This omics data can be very useful, but the real ...
Decrypting strong and weak single-walled carbon nanotubes interactions with mitochondrial voltage-dependent anion channels using molecular docking and perturbation theory
(Nature, 2017-10-16)
[Abstract] The current molecular docking study provided the Free Energy of Binding (FEB) for the interaction (nanotoxicity) between VDAC mitochondrial channels of three species (VDAC1-Mus musculus, VDAC1-Homo sapiens, ...
A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing
(MDPI AG, 2020-11-22)
[Abstract]
Osteosarcoma is the most common type of primary malignant bone tumor. Although nowadays 5-year survival rates can reach up to 60–70%, acute complications and late effects of osteosarcoma therapy are two of the ...
Markov Mean Properties for Cell Death-Related Protein Classification
(Elsevier, 2014-01-31)
[Abstract] The cell death (CD) is a dynamic biological function involved in physiological and pathological processes. Due to the complexity of CD, there is a demand for fast theoretical methods that can help to find new ...
Experimental study and random forest prediction model of microbiome cell surface hydrophobicity
(Elsevier, 2016-11-09)
[Abstract] The cell surface hydrophobicity (CSH) is an assessable physicochemical property used to evaluate the microbial adhesion to the surface of biomaterials, which is an essential step in the microbial biofilm formation ...
Prediction of Nucleoitide Binding Peptides Using Star Graph Topological Índices
(Elsevier, 2015-08-05)
[Abstract] The nucleotide binding proteins are involved in many important cellular processes, such as transmission of genetic information or energy transfer and storage. Therefore, the screening of new peptides for this ...
Net-net Auto machine learning (AutoML) prediction of complex ecosystems
(Nature, 2018-08-17)
[Abstract] Biological Ecosystem Networks (BENs) are webs of biological species (nodes) establishing trophic relationships (links). Experimental confirmation of all possible links is difficult and generates a huge volume ...
Classification of mild cognitive impairment and Alzheimer’s Disease with machine-learning techniques using 1H Magnetic Resonance Spectroscopy data
(Elsevier, 2015-03-30)
[Abstract] Several magnetic resonance techniques have been proposed as non-invasive imaging biomarkers for the evaluation of disease progression and early diagnosis of Alzheimer’s Disease (AD). This work is the first ...