QUANTIFICATION AND VISUALIZATION OF MOLECULAR-SURFACE FLEXIBILITY

被引：6

作者：

ZACHMANN, CD ^{[1
]}

KAST, SM ^{[1
]}

BRICKMANN, J ^{[1
]}

机构：

[1] TH DARMSTADT, INST PHYS CHEM, D-64287 DARMSTADT, GERMANY

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 1995年 / 13卷 / 02期

关键词：

SURFACE FLEXIBILITY; MOLECULAR SURFACE; MOLECULAR DYNAMICS; PROTEINS; COMPUTER GRAPHICS; MOLECULAR RECOGNITION; TEXTURE MAPPING;

D O I：

10.1016/0263-7855(94)00015-K

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Two new methods for the quantification and visualization of the flexibility of molecular surfaces are presented. Both methods rely on results of molecular dynamics (MD) simulations. Whereas method I is based on a simple but fast grid-counting algorithm, method II uses a mapping function that allows for a sharp and clear visualization of atomic RMS fluctuations on a molecular surface. To demonstrate the scope of the methods, MD simulations of two proteins, PTI and ubiquitin, were performed. The flexibility data are mapped onto the molecular surfaces of the proteins and visualized using texture mapping technology available on modern workstations.

引用

页码：89 / 97

页数：9

共 38 条

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