T-Analyst


A computer program for efficient analysis of protein conformational changes by torsion angles





Overview

T-Analyst is a user-friendly computer program for analyzing protein dynamics and conformational changes from MD simulations in internal bond-angle-torsion coordinates. The program is provided with tutorial and full source code in Perl.

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Feature

  • Using internal bond-angle-torsion coordinates instead of Cartesian coordinates

  • Detecting internal torsion angle movements, such as side chain rotations

  • Automatically detecting and corrects angle periodicity to produce accurate rotameric states of dihedrals

  • Computing configurational entropy and correlated motions between selected dihedrals

  • Clustering multiple conformations and selecting representative protein conformations for flexible-receptor docking

  • Detects dihedral rotations that contribute hinge-like motions

  • Focusing on showing changes in protein flexibility between different statesĀ 

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Citation

T-Analyst: a program for efficient analysis of protein conformational changes by torsion angles.

Rizi Ai, M. Qaiser Fatmi and Chia-en Chang, Journal of Computer-Aided Molecular Design, 2010, 24 (10), 819-827.

(Abstract|PubMed|PDF)