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During simulation and sequence sampling, G nat is approximated by V s, c) (eq. 1) or E s, c) (eq. 12) for the current sequence and a native conformation, and G by calculation of the same measure for 100 random decoy conformations.
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Additional file 1: Additional Methods and Results, Additional methods and additional simulation and sequencing results.
Finally, MD simulations and sequence analysis using the TANGO algorithm point to the B' helices in the phosphate-binding cassettes of both CNB domains as triggers of β-aggregation.
Population genetics simulations and sequencing data set analysis showed high power of two similarity-based tests and a substantial difference in power between the two pooling strategies.
Population genetics simulations and sequencing data set analysis showed consistently high power of two similarity-based tests and a substantial difference in performance of the two rare variants pooling strategies.
Significantly, a computer-aided docking simulation and protein sequence alignment identified conserved residues in the stem region of HA2 as the possible binding site of S-KKWK, which may be employed as a potential drug target for designing anti-IAVs with a broad-spectrum of activity.
The validation of JAFFA on simulation and RNA sequencing of cancer revealed that our approach has excellent power.
The design process of a discovery project remains formidable, being limited to ad hoc mixtures of extensive computer simulation and pilot sequencing.
We used simulations and phiX174 sequence data to design criteria for accurate detection of heteroplasmy with the Illumina Genome Analyzer platform, and we used artificial mixtures and replicate data to test and refine the criteria.
JL carried out computer simulations and generated sequence datasets.
In this theoretical framework, the integration of simulations, structural information, and sequence data has led to quantitatively explore, understand, and predict biomolecular binding and recognition, key processes in pharmacology, as a natural extension of the selective self-binding found in protein folding.
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