Title: Protein simulations: The absorption spectrum of barnase point mutants
Authors: Somers, KRF ×
Kruger, P
Bucikiewicz, S
De Maeyer, Marc
Engelborghs, Yves
Ceulemans, Arnout #
Issue Date: Jan-2004
Publisher: Cold spring harbor lab press, publications dept
Series Title: Protein science vol:13 issue:7 pages:1823-1831
Abstract: The near-UV absorption spectra of barnase double-point mutants are calculated using a combination of molecular dynamics and ab initio techniques. The atoms of the fluorescent probes are placed in a cloud of point charges, generated by molecular dynamics simulations. Ab initio calculations (CASPT2) are performed on these systems. Three molecular dynamics packages are compared-Amber5.0, CHARMM-c27b1, and GROMOS96-using indole as the fluorescent probe. It was found that calculated absorption spectra reproduce experimental values very well, provided detailed charge cloud descriptions are included. These calculations further sustain the hypothesis that different tryptophan rotamers can be present in proteins. Molecular dynamics calculations of the double-point mutants also point to the structural effect of counter ions.
ISSN: 0961-8368
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Biochemistry, Molecular and Structural Biology Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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