PABPN1 (PABP-2) is encoded by chromosome 14 in the human genome and is a polyadenylic acid binding protein (PABP). This protein is located at the nucleus, with a coiled-coil domain at the N-terminal, RNA recognition motif (RRM) in the middle, and a nuclear localization sequence at the C-terminal.

Our Services

• Provide molecular dynamics simulation, replica exchange molecular dynamics simulation, umbrella sampling simulation service and other molecular simulation methods for you to choose from.
• We will design PABPN1 inhibitors based on the similarity to the natural ligands, mainly through virtual screening, pharmacophore construction, and other methods to serve your project.
• For the above inhibitors, we will screen out some of the dominant ligands for you through molecular docking, high-throughput screening and other methods.
• Provide structural optimization and energy minimization services for the selected advantageous ligands.
• Choose the appropriate molecular dynamics simulation conditions for you.
• Provide corresponding molecular simulation results analysis services, such as energy calculation, protein unfolding calculation, binding mode analysis, hydrogen bond analysis, system stability detection, etc. 

Notices

Protein aggregation is related to many human diseases, such as Alzheimer's disease (AD). Understanding the molecular mechanism of protein aggregation is critical to the development of treatments. Molecular dynamics (MD) simulation has proven to be a powerful tool for studying protein aggregation. However, it is difficult for traditional MD simulation to sample the entire conformational space of a complex protein system within an acceptable simulation time, because it is easy to fall into a local minimum energy state. Many enhanced sampling methods have been developed. Among them, the replica exchange molecular dynamics (REMD) method is particularly attractive.

Provided by Clients

Please inform us of the details about your PABPN1 targeting research project after signing a non-disclosure agreement, which can be specific to the force field of molecular dynamics simulation, and the result analysis requirements.

Deliverables

•  The original structure of designed inhibitors
•  The initial structure of the simulation system
•  Replica exchange molecular dynamics simulation result analysis
•  RMSD calculation result
•  RMSF calculation result
•  Hydrogen bond analysis
•  Other calculation and analysis results

Our advantages

•  CD ComputaBio focuses on computational analysis services for neurological disease targets, and we are committed to contributing to more customers.
•  Our team has a wealth of knowledge and experience, and has provided services for many pharmaceutical companies and scientific research institutions.
•  CD ComputaBio strictly controls the quality of target calculations to ensure that it provides you with high-quality services and results.

If you want to know more about PABPN1 targeting services provided by CD ComputaBio, please contact us at any time.

Reference:

1. Jeanna M. Wheele et al. Activity of thepoly(A) binding protein MSUT2 determines susceptibility to pathological tau in the mammalian brain. Science Translational Medicine. 2019.

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