Introduction:
EnSAP is a method for calculating the Spatial Aggregation Property (SAP) of protein structures, which is a significant advancement over the traditional approach. The traditional method, which averages conformations from molecular dynamics simulations, is time-intensive and not feasible for evaluating a large dataset of protein structures. We have developed an alternative approach, the Clash-Detection Guided Iterative Search (CIS-RR), that samples side-chain conformations to identify the most likely rotamers for each residue. This new method is significantly faster—completing SAP calculations in about 10 seconds for proteins with less than 100 residues— than the traditional simulations.
Please cite "De novo design of small protein scaffolds for in vivo imaging. , 2024 "
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