Results 1 to 10 of about 130,800 (167)
Pharmaceuticals, 2023 Early phase diagnosis of human diseases has still been a challenge in the medicinal field, and one of the efficient non-invasive techniques that is vastly used for this purpose is magnetic resonance imaging (MRI).
Rodrigo Mancini Santos +4 more
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Magnetochemistry, 2023 The absence of adequate force field (FF) parameters to describe certain metallic complexes makes new and deeper analyses impossible. In this context, after a group of researchers developed and validated an AMBER FF for a platinum complex (PC) conjugated ...
Taináh M. R. Santos +4 more
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An Application of InterCriteria Analysis Approach to Assess the AMMOS Software Platform Outcomes
Biomath, 2022 The experimental procedures of drug design, proven to be time-consuming and costly, are successfully complemented with computer-aided (in silico) approaches nowadays.
Dessislava Jereva +6 more
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Materials and Molecular Modeling at the Exascale [PDF]
Computing in Science & Engineering, 2022 Progression of computational resources towards exascale computing makes possible simulations of unprecedented accuracy and complexity in the fields of materials and molecular modelling (MMM), allowing high fidelity in silico experiments on complex materials of real technological interest.
Thomas W. Keal +16 more
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Chemical Physics Impact, 2023 Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using M06L/def2TZVPP level of theory. We have considered this study as this fundamental investigation may be
Partha Pratim Churi +6 more
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Structure and stability of the designer protein WRAP-T and its permutants
Scientific Reports, 2021 $$\beta $$ β -Propeller proteins are common natural disc-like pseudo-symmetric proteins that contain multiple repeats (‘blades’) each consisting of a 4-stranded anti-parallel $$\beta $$ β -sheet. So far, 4- to 12-bladed $$\beta $$ β -propellers have been
Bram Mylemans +4 more
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Drug Repurposing and Polypharmacology to Fight SARS-CoV-2 Through Inhibition of the Main Protease
Frontiers in Pharmacology, 2021 The outbreak of a new coronavirus (SARS-CoV-2), which is responsible for the COVID-19 disease and is spreading rapidly around the world, urgently requires effective therapeutic treatments. In this context, drug repurposing represents a valuable strategy,
Luca Pinzi +4 more
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Patient-Specific Modeling of Diffuse Large B-Cell Lymphoma
Biomedicines, 2021 Personalized medicine aims to tailor treatment to patients based on their individual genetic or molecular background. Especially in diseases with a large molecular heterogeneity, such as diffuse large B-cell lymphoma (DLBCL), personalized medicine has ...
Kirsten Thobe +3 more
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Molecules, 2022 Quantitative structure–activity relationships (QSAR) are a widely used methodology allowing not only a better understanding of the mechanisms of chemical reactions, including radical scavenging, but also to predict the relevant properties of chemical ...
Petko Alov +2 more
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Mathematics, 2022 (1) Background: In silico approaches to rational drug design are among the fastest evolving ones. Depending on the available structural information for the biomacromolecule and the small molecule, the in silico methods are classified as ligand- and ...
Dessislava Jereva +9 more
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