BARISTA™ is an analysis-support platform containing functions for molecular structural analysis, molecular orbital analysis, standard vibrational analysis, and dynamic analysis in addition to proprietary functions for multi-conformational analysis.

BARISTA visualization functions create, display, and manipulate 3D depictions of molecular structures based on results computed by molecular computation programs such as Conflex®, and are designed specifically to facilitate the analysis of these results.

New in BARISTA
  • Gaussian Connector - Launch Gaussian jobs from BARISTA
  • Plane Clipping - View molecular slices
  • Stereo View - Displays structure in stereo
  • more

BARISTA Functionalities:

  • Molecular structural analysis
    • 3-directional, 3-dimensional display
    • Multi-window display
    • Minimal mouse operation
  • Molecular orbital analysis
    • 3-dimensional display of electron orbitals by means of isodensity surface display
  • Standard vibrational analysis
    • Animation of standard vibration
    • Display of vibration frequency spectra
  • Dynamic analysis
    • Animation of dynamic simulation results
    • Graphing of energy conversion
  • Multi-conformational analysis
    • Conformational clustering function
    • Prediction of unfolding pathways among multiple conformations


Key Features & Benefits

  • Effortlessly submits files for CONFLEX processing
  • Directly reads CONFLEX output files for analysis
  • Permits fast browsing and easy selection of conformer structures
  • Displays lists in tree view Deepens understanding with separate camera views
  • Full color, high-resolution displayy
New Features in BARISTA v.1.2
  • Gaussian Connector permits submitting Gaussian jobs from within BARISTA to Gaussian for Windows
  • Display Functions:
    • Display Styles
      You can change the display styles for each atom or each amino acid., e.g. after selecting a carbon atom in an amino acid, click Space Fill button, and the appearance of only this atom changes to Space Fill model.
    • View hetero atoms in a PDB file
      When you select RIBBON as the viewing type for a protein, you can change the viewing type of hetero atoms (ligands or waters) in PDB file.
    • Polygon resolution
      User can change the resolution of polygon.
    • Plane clipping
      Select a slice of a structure and view just this object.
    • Aerial perspective
      BARISTA can display a molecule in aerial perspective.
    • Stereo View
      BARISTA can display a molecule as stereo image.
  • Atoms Selection
    Users can select the main-chain atoms in protein or DNA/RNA.
  • Formal Charge Setting
    Users can change the formal charge of each atom using dialog box.


BARISTA in Action

The information pane (upper right) displays: File header information Method of computation, date, etc. Atomic Coordinates Cartesian and internal coordinates Atom distances, bond angles, dihedral angles Energy graph Vibrational spectrum
BARISTA display options include synchronized camera views to provide deeper understanding of a molecule's structure.

BARISTA display in transparent mode.
BARISTA's transparent mode works with CPK and Space Fill with and without bond color on.

Separate, synchronized camera views are displayed in high-resolution, full color.
Bond information (angle, torsion, length) is easily displayed in BARISTA by clicking on a molecule.

 
Download CONFLEX tutorial
Redhat Linux 7.1 & up
Windows XP
1.0 GHz Processor & up
40 GB Disk Space
Memory 256MB minimum
dat Coordinates files
mol MDL molfiles
sdf SD file
out Optimization output file
fxl Conflex conformation list file
sdl Conflex conformation list file
Animation of Standard Vibration
BARISTA Data Sheet
Original Papers
Proceedings and Research Reports
Computer Programs
 
  © 2000-2007 Conflex® Corporation. All Rights Reserved. Privacy Policy