Integrated software (collaboration: Minor Lab, U.Va.) /
Crystallographic data integration
Data scaling and merging assessment
Links: MLPHARE at CCP4
- Applications of Maximum Entropy principle
to modeling torsion angle probability distribution in proteins
- Stereochemical Rules for Connecting Disjoint Protein Fragments
- Bayesian statistical studies of the Ramachandran distribution
- New approach to protein model building
- Stereochemical rules for connecting protein fragments
Symmetric Real Spherical Harmonics
- An efficient routine for computing symmetric real spherical harmonics for high orders
Crystallographic Fast Fourier Transform
We have developed a new approach to crystallographic Fast Fourier
It resulted in algorithms for all 230 space groups.
The presented algorithm allows
to reduce both
computation time and memory usage
by a factor approximately equal
to the number
of symmetry operators
in the crystallographic group.
is ultimate: it has
reached the theoretical limit of computational complexity and it
is highly efficient for current computer architecture.
We are currently
preparing the first release of the KRFFT software library.
(click here for more details)
The algorithms have been described
in the following papers:
- FFT-asymmetric units in the reciprocal space
- Recursive symmetry reduction