Analysis of atomic forces in molecular scale including the reciprocal internal force directions, quantity, and Young's modulus, and more detailed analysis via diagrams, is one of the most current research topics. This research aims to analyze the bilateral forces applied between a nano-actuator and a cargo from a new perspective. While virtual springs have been used as a tool to convey forces in the previous steered molecular dynamics simulations, this study uses the spring as a sensor for measuring the internal forces. This study introduces atomic sensing via the steered molecular dynamics method. Following the previous studies, the protein employed in this study is the mutated Archetype Prefoldin being used to control the pathogenic cargo beta-amyloid (Alzheimer's). The powerful Gromacs software carries out the simulations for the calculation of the total force and force for each branch. The simulation results illustrate the total force between the cargo and nano-actuator is ~ 2.8 nN, while each branch needs a force of ~ 1.2-1.5 nN to release the cargo. The results demonstrate the validity of the method and applicability of the virtual sensor for assessing the microscopic forces. This investigation is a pioneer study for the advent of the sensor as an assessment tool for the mechanical analysis and precise atomic force studies.
Keywords: Atomic analysis; Pathogenic cargo; Prefoldin; Steered molecular dynamics.