Words similar to all-atom
Example sentences for: all-atom
How can you use “all-atom” in a sentence? Here are some example sentences to help you improve your vocabulary:
Comparative modelling and fold recognition: Alignment and template selection using all-atom scoring functions
The scoring function for minimisation is primarily a combination of the all-atom function, a hydrophobic compactness function, and a bad contacts function [ 40 ] . The primary search technique we used was a Metropolis Monte Carlo (MC) procedure where conformations are accepted or rejected based on the Boltzmann's equation [ 41 ] . Each trajectory was allowed 50,000 iterations, starting with a high temperature such that 99% of the moves were accepted for the first 1000 steps and "cooled" linearly until only 1% of the moves were accepted for the last 100 steps.
We were later able to readily distinguish between the correct and incorrect alignments when an all-atom scoring function was applied to the models constructed using both alignments, and justify the changes by detailed environment analysis.
Generally, the lowest binding energy clusters are associated with the lowest all-atom RMSDs of the ligands.
Table 3shows the number of docking solutions in a cluster ( N ) along with the all-atom ligand RMSD for each MD time scale.