Quantification and visualization of molecular surface flexibility.
J Mol Graph
; 13(2): 89-97, 110-1, 1995 Apr.
Article
em En
| MEDLINE
| ID: mdl-7542474
ABSTRACT
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Conformação Proteica
/
Gráficos por Computador
/
Simulação por Computador
/
Modelos Moleculares
Limite:
Animals
Idioma:
En
Revista:
J Mol Graph
Ano de publicação:
1995
Tipo de documento:
Article