International Tables for Crystallography

Molecular-dynamics simulations of biological macromolecules
C. B. Post and V. M. Dadarlat. International Tables for Crystallography (2012). Vol. F, ch. 20.2, pp. 642-648  [ doi:10.1107/97809553602060000878 ]


Advances in the theory of atomic interactions and the increasing availability of high-power computers have led to rapid development of the molecular-dynamics field and greater understanding of macromolecular motions. It is now practical to use molecular dynamics, in combination with crystallographic and NMR data, to search the large conformational space of proteins and nucleic acids to find structures consistent with the data and to improve the agreement with the data. The topics covered in this chapter include: the simulation method; potential-energy functions; empirical parameterization of the force field; modifications in the force field for structure determination; internal dynamics and average structures; assessment of the simulation procedure; and effect of crystallographic atomic resolution on structural stability during molecular-dynamics simulation.

Access, prices and ordering

International Tables for Crystallography is available online as a full set of volumes through Wiley InterScience.


If you have already registered and are using a computer listed in your registration details, please email for assistance.

About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The series consists of eight volumes and comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.