Ensemble-based optimal structure

Two models of practical interest using quantum chemical parameters were developed by Clark et al. [26, 27]. Both studies were based on 1085 molecules and 36 descriptors calculated with the AMI method following structure optimization and electron density calculation. An initial set of descriptors was selected with a multiple linear regression model and further optimized by trial-and-error variation. The second study calculated a standard error of 0.56 for 1085 compounds and it also estimated the reliability of neural network prediction by analysis of the standard deviation error for an ensemble of 11 networks trained on different randomly selected subsets of the initial training set [27]. 

SPMs can now be found in commercial markets and specialty clothing due to their lightweight structure, liquid and aerosol repellent properties, and facilitation of moisture vapor transport. However, for military use, SPMs have limitations (Wilusz 2007). SPMs may act as liquid-repellents but may allow vapors to pass and therefore need an activated carbon layer to add extra protection capabilities. Moreover, military garments experience tremendous stress on a day-to-day basis. SPM-based ensembles are more susceptible to tearing as compared to activated carbon-based textile fabrics (Wilusz 2007). Optimizing the permselectivity of the membrane by surface modification or other such techniques is necessary to achieve a balance between comfort (e.g., moisture vapor transmission) and chemical vapor barrier properties. Furthermore, SPMs or membrane-carbon ensembles must possess acceptable mechanical strength to sustain daily military operations. 

The obtained optimally superimposed complexes are automatically annotated in terms of the complex composition homo- and hetero-multimeric receptors, catalytic metal ions as well as cofactors and their analogs are automatically identified based on the consistency of each of these features throughout the ensemble. Compositional and conformational differences between the individual ensemble structures are recorded. Where applicable, symmetry neighbors are generated and taken into account. 

---