Quantum study of HIV-1 protease-bridge water interaction |
| |
Authors: | Duan Li L Tong Yan Mei Ye Zhang Qing G Zhang John Z H |
| |
Institution: | College of Physics and Electronics, Shandong Normal University, Jinan 250014, China. |
| |
Abstract: | We present a fully quantum mechanical calculation for binding interaction between HIV-1 protease (PR) and the water molecule W301 which bridges the flaps of the protease with the inhibitors of PR. The quantum calculation is made possible by applying a recently developed molecular fractionation with conjugate caps (MFCC) method which divides a protein molecule into capped amino acid-based fragments and their conjugate caps. These individual fragments are properly treated to preserve the chemical property of bonds that are cut. Ab initio methods at HF, B3LYP, and MP2 levels with a fixed basis set 6-31+G* have been employed in the present calculation. The MFCC calculation produces a quantum mechanical interaction "map" representing interactions between individual residues of PR and W301. This enables a detailed quantitative analysis on binding of W301 to specific residues of PR at quantum mechanical level. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|