Wavelets are mathematical tools used to decompose and
represent
another function described in the time domain, allowing the study
of each component of the original function with a scale-compatible
resolution. Thus, these transforms have been used to select conformations
from molecular dynamics (MD) trajectories in systems of fundamental
and technological interest. Recently, our research group has used
wavelets to develop and validate a method, meant to select structures
from MD trajectories, which we named OWSCA (optimal wavelet signal
compression algorithm). Here, we moved forward on this project by
demonstrating the efficacy of this method on the study of three different
systems (non-flexible organic, flexible organic, and protein). For
each system, 93 wavelets were investigated to verify which is the
best one for a given organic system. The results show that the best
wavelets were different for each system and, also, very close to the
experimental values, with the wavelets db1, rbio 3.1, and bior1.1
being selected for the non-flexible, flexible organic, and protein
systems, respectively. This reinforces our OWSCA as a very efficient
and promising method for the selection of structures from MD trajectories
of different classes of compounds. Our findings also point out that
additional studies considering wavelet families are needed for defining
the best wavelet for representing each system under study.