Cryogenic electron microscopy (cryo-EM) has emerged as a powerful method for resolving the structure of biological macromolecules. Recently, several computational methods have been developed to study ...

Third-order DFTB-MD simulations using the open-source DFTB+ software (version 20.1) [44] within the NpT ensemble were used in this study along with the parameter sets 3ob [45, 46] and 3obw [47], which ...