Computational crystallography

Collaborative Computational Project, number 4: providing programs for protein crystallography.

The CCP4 (Collaborative Computational Project, number 4) aims to provide first a state-of-the-art suite consisting of a collection of programs plus associated data and subroutine libraries for the determination of macromolecular structure by X-ray crystallography. The programs are from a wide variety of sources but all use agreed standard data file formats. The suite is designed to be flexible,...

A powerful computational crystallography method to study ice polymorphism.

Classical molecular dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational protocol based on a clustering approach following standard MD simulations. The MD simulations are performed by using a recently published classical interaction ...

Incommensurate Crystallography

Acta Crystallographica Section A: Foundations of Crystallography covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic d...

Chemical Crystallography

DNA Crystallography