Atomistic molecular dynamics simulations of intrinsically disordered proteins.

• Tác giả: Matthew MacAinsh, Fidha Nazreen Kunnath Muhammedkutty, Huan-Xiang Zhou
• Ngôn ngữ: eng
• Thông tin xuất bản: England : Current opinion in structural biology , 2025
• Bộ sưu tập: NCBI
• ID: 695556

Tóm tắt

 Recent years have seen remarkable gains in the accuracy of atomistic molecular dynamics (MD) simulations of intrinsically disordered proteins (IDPs) and expansion in the types of calculated properties that can be directly compared with experimental measurements. These advances occurred due to the use of IDP-tested force fields and the porting of MD simulations to GPUs and other computational technologies. All-atom MD simulations are now explaining the sequence-dependent dynamics of IDPs
  elucidating the mechanisms of their binding to other proteins, nucleic acids, and membranes
  revealing the modes of drug action on them
  and characterizing their phase separation. Artificial intelligence (AI) and machine learning (ML) are further expanding the reach of atomistic MD simulations.