Results 31 to 40 of about 114,349,436 (308)
Chemistry Journal of Moldova: General, Industrial and Ecological ChemistryThis study highlights the role of computational approaches in advancing the design of corrosion inhibitors by virtually screening novel candidate molecules.
Maimoonah Khalid Qasim, Rabah Ali Khalil
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Framework for In Silico Toxicity Screening of Novel Odorants
ToxicsToxicological risk assessment of chemicals without experimental toxicity data often relies on in silico predictions. However, models designed to predict inhalation toxicity associated with exposure to volatile chemicals in solution are unavailable.
Isaac Mohar +3 more
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Bioinformatics and Biology Insights, 2016 Fatty acid synthase (FASN, UniProt ID: P49327) is a multienzyme dimer complex that plays a critical role in lipogenesis. Consequently, this lipogenic enzyme has gained tremendous biomedical importance.
Arun John +5 more
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A comparative study of in silico prediction of pKa [PDF]
Journal of Cheminformatics, 2010 The ionization constant (pKa) is the measure of the strength of an acid or base in a solution. Most ligands act as a weak acid or base. Accurate determination of pKa is important as it can improve the pharmaceutical properties of a compound [1].
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Predicting implant UHMWPE wear in-silico: A robust, adaptable computational-numerical framework for future theoretical models [PDF]
, 2011 Computational methods for the pre-clinical wear prediction for devices such as hip, knee or spinal implants are valuable both to industry and academia. Archard’s wear model laid the basis for the first generation of theoretical wear estimation algorithms,
M.A. Strickland +5 more
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Pharmaceutics, 2023 Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition. To date, ALS remains incurable, and the only drugs approved by the FDA for its treatment confer a limited ...
Gabriel Rodrigues Coutinho Pereira +2 more
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BiomoleculesPlant virus genomes encode proteins that are involved in replication, encapsidation, cell-to-cell, and long-distance movement, avoidance of host detection, counter-defense, and transmission from host to host, among other functions.
Brandon G. Roy +2 more
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In Silico Prediction of Cell Traction Forces [PDF]
2020 IEEE 17th International Symposium on Biomedical Imaging (ISBI), 2020 Traction Force Microscopy (TFM) is a technique used to determine the tensions that a biological cell conveys to the underlying surface. Typically, TFM requires culturing cells on gels with fluorescent beads, followed by bead displacement calculations. We present a new method allowing to predict those forces from a regular fluorescent image of the cell.
Nicolas Pielawski +3 more
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Partial inclusion of bis(1,10-phenanthroline)silver(I) salicylate in β-cyclodextrin: Spectroscopic characterization, in vitro and in silico antimicrobial evaluation [PDF]
Anais da Academia Brasileira de Ciências, 2020 Silver complexes containing 1,10-phenanthroline as a coordinated ligand have been of great interest due to their antibacterial and antifungal pharmacological properties. In this paper, we describe the synthesis of a new partial inclusion complex of bis(1,
EDWIN BRIÑEZ-ORTEGA +3 more
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Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
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