Quantum-chemical study of the equilibrium geometry and electronic structure of the defensin molecule

被引：0
|
作者：
Rogachevskii, IV [1 ]
Shchegolev, BF
MacKey, ML
Krylov, BN
Baranov'skii, VI
机构：
[1] St Petersburg State Univ, St Petersburg 198904, Russia
[2] Russian Acad Sci, IV Grebenshchikov Silicate Chem Inst, St Petersburg 196140, Russia
[3] Auburn Univ, Auburn, AL 36849 USA
[4] Russian Acad Sci, IP Pavlov Physiol Inst, St Petersburg 196140, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2002年 / 72卷 / 06期
关键词：
D O I：
10.1023/A:1020411129957
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular geometry of rabbit NP-1 defensin is fully optimized by means of molecular mechanics and MNDO methods. Atomic charges are calculated, and an estimate for the dipole moment of the molecule is obtained (mu 4.0 D). The possible mechanism of defensin-receptor interactions is discussed.
引用
收藏
页码：976 / 978
页数：3
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