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Improvements on the protein–dipole Langevin–dipole model

✍ Scribed by Y.W. Xu; C.X. Wang; Y.Y. Shi

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
518 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

The protein-dipole Langevin-dipole (PDLD) model developed by Warshel and co-workers is an approach to evaluate electrostatic interactions in protein systems from microscopic sights. This model grasped the main physical factors and required little computations. But it might need the tests from every aspect. In the present work, we have chosen the solvation energies of Asp3, Glu7, Glu49, and Asp50 in bovine pancreatic trypsin inhibitor (BPTI) as a calibration to discuss the influences of parameters and conditions on the simulation results in the PDLD model. Some improvements have been proposed. The calculated solvation energies associated with ionizing the four acidic groups in BPTI and aspartic acid in solution are found in good agreement with the corresponding observed results if the improved PDLD approach and computational methods are used.

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