Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network

  Advanced Search  

Predictions of Protein Flexibility: First-Order Measures Julio A. Kovacs,1* Pablo Chacon,2

Summary: Predictions of Protein Flexibility: First-Order Measures
Julio A. Kovacs,1* Pablo Chaco´n,2
and Ruben Abagyan1
Department of Molecular Biology, The Scripps Research Institute La Jolla, California
Centro de Investigaciones Biolo´gicas (CIB/CSIC) 28040, Madrid, Spain
ABSTRACT The normal modes of a molecule
are utilized, in conjunction with classical conformal
vector field theory, to define a function that mea-
sures the capability of the molecule to deform at
each of its residues. An efficient algorithm is pre-
sented to calculate the local chain deformability
from the set of normal modes of vibration. This is
done by considering each mode as an off-grid sample
of a deformation vector field. Predictions of deform-
ability are compared with experimental data in the
form of dihedral angle differences between two
conformations of ten kinases by using a modified
correlation function. Deformability calculations cor-


Source: Abagyan, Ruben - School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego


Collections: Biology and Medicine