Grid‐search molecular accessible surface algorithm for solving the protein docking problem | Zendy

Wang Huajun | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Grid‐search molecular accessible surface algorithm for solving the protein docking problem

Author(s) -

Wang Huajun

Publication year - 1991

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540120612

Subject(s) - docking (animal) , grid , representation (politics) , computer science , algorithm , protein–ligand docking , simulated annealing , macromolecular docking , searching the conformational space for docking , surface (topology) , chemistry , protein structure , mathematics , molecular dynamics , computational chemistry , geometry , biochemistry , medicine , nursing , virtual screening , politics , political science , law

An algorithm for solving the protein docking problem is presented. Many tentative dockings are first generated by requiring a hole on the surface of one protein to match a knob on the surface of the other. All the tentative dockings are then applied. The initial configurations thus generated are further optimized. The optimization is facilitated by giving a discrete representation to the protein interior and a double‐layer discrete representation to the protein surface. The algorithm presented correctly predicts the association of trypsin with its inhibitor as well as that of the α and β subunits in hemoglobin.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research