MolSurf

MolSurf

MolSurf is a tool for efficiently generating and manipulating various molecular surfaces including:

  • Solvent exposed and solvent accessible surfaces,
  • Gaussian molecular surfaces,
  • the algebraic spline molecular surface, and
  • a molecular surface constructed via a higher-order level set method.

References

C. Bajaj and V. Siddavanahalli
An East Grid Based Method for Computing Molecular Surfaces

W. Zhao, G. Xu, C. Bajaj
An Algebraic Spline Model of Molecular Surfaces for Energetic Computations
IEEE/ACM Transactions on Computational Biology and Bioinformatics, 8(6): 1458-1467, 2011, http://dx.doi.org/10.1145/1236246.1236288, NIHMSID153456,(pdf)

C. Bajaj, G. Xu, Q.Zhang
Bio-Molecule Surfaces Construction Via a Higher-Order Level Set Method
Proceedings of the 16th CAD/CG International Conference, Beijing, China, 2007, pp. 27- 31, NIHMSID194056, PMC Journal in Process

Download

Most MolSurf functionality can be interfaced through TexMol.

Binaries for the command line utility: linux (ubuntu) and mac

Source

  * Currently the source code is distributed only for academic use. Users interested in commercial licensing should contact Jitendra Jain.
  * Request academic license
  * Download source

Future Work

Software Usage

Coming Soon: MolSurf user guide.