SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares - 10.4025/actascitechnol.v32i4.2258

SAMTa - A new proposal for computational analysis of molecular dynamics. This article provides an overview of the implementation of the System for Molecular Analysis of Trajectories (SAMTa, acronym in Portuguese). It addresses the simulation of molecular compounds using computer approaches, the method of selection by mathematical analysis using K-Means. The results on the development and use of the software are illustrated with a case study concerning EPSP synthase inhibitors.