T-Analyst: a program for efficient analysis of protein conformational changes by torsion angles |
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Authors: | Rizi Ai M Qaiser Fatmi Chia-en A Chang |
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Institution: | (1) Department of Chemistry, University of California Riverside, Riverside, CA 92521, USA; |
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Abstract: | T-Analyst is a user-friendly computer program for analyzing trajectories from molecular modeling. Instead of using Cartesian
coordinates for protein conformational analysis, T-Analyst is based on internal bond-angle-torsion coordinates in which internal
torsion angle movements, such as side-chain rotations, can be easily detected. The program computes entropy and automatically
detects and corrects angle periodicity to produce accurate rotameric states of dihedrals. It also clusters multiple conformations
and detects dihedral rotations that contribute hinge-like motions. Correlated motions between selected dihedrals can also
be observed from the correlation map. T-Analyst focuses on showing changes in protein flexibility between different states
and selecting representative protein conformations for molecular docking studies. The program is provided with instructions
and full source code in Perl. |
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Keywords: | |
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