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We have designed some derivatives of Tamiflu with such features through a fragment-based approach combining multiple computational methods.
The structural and dynamic consequences of H46A mutation were studied using multiple computational methods such as docking, molecular dynamics simulation and residue interaction network analysis (RIN).
In this letter, the binding mode of AL-438 to GR is predicted by using multiple computational methods including 3D-QSAR, molecular docking and molecular dynamics simulation.
In the present study, the binding mechanism between the substrate 2-methylbutyrate AMP (2MeBA) and MacsMa were explored by integrating multiple computational methods including molecular docking, molecular dynamics simulations, binding free energy calculation, active site access channel analysis and principal component analysis.
Multiple computational methods were used to create gene models.
The availability of high-throughput experimental data has led to the development of multiple computational methods to analyse these data.
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The identification of species from a WGS sample is a challenging problem that has spurred the development of multiple new computational methods.
Similar approaches have been used for other diseases, such as the use of multiple existing computational methods for prediction of genes associated with osteoporosis [ 55], and the use of extensive phenotype data to select candidate etiological genes for fetal alcohol syndrome[ 56].
These data elements integrate the concepts for multiple types of computational methods, including quantum chemistry and molecular dynamics.
A library of 645 unique Helitrons (with precisely defined termini), comprising 44 families (supplementary table S1, Supplementary Material online), 47 subfamilies, and 534 exemplars was compiled by employing multiple computational tools (Materials and Methods).
Due to the complex ways in which linksets can determine the observed occurrences of multiple events, some moderately powerful computational methods are necessary for statistical estimation.
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