Exploring the most stable aptamer/target molecule complex by the stochastic tunnelling-basin hopping-discrete molecular dynamics method.

ABSTRACT: The stochastic tunnelling-basin hopping-discrete molecular dynamics (STUN-BH-DMD) method was applied to the search for the most stable biomolecular complexes in water by using the MARTINI coarse-grained (CG) model. The epithelial cell adhesion molecule (EpCAM, PDB code: 4MZV) was used as an EpCAM adaptor for an EpA (Apt_EpA) benchmark target molecule. The effects of two adsorption positions on the EpCAM were analysed, and it is found that the Apt_EpA adsorption configuration located within the EpCAM pocket-like structure is more stable and the energy barrier is lower due to the interaction with water. By the root mean square deviation (RMSD), the configuration of EpCAM in water is more conservative when the Apt_EpA binds to EpCAM by attaching to the pocket spa

SUBMITTER: Su CH 

PROVIDER: S-EPMC8169667 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature