Stochastic modeling of rotational degrees of freedom in molecules.
Singh-H; Demchuk-E; Hnizdo-V; Sharp-DS
Proc Hawaii Int Conf Stat, June 5-9, 2002, Honolulu, Hawaii, 2002 Jun; :1-9
The dynamics of molecular conformation depends primarily on random fluctuations in the dihedral angle space of the molecule. Investigation of these random fluctuations is important in studying the function of peptides, proteins and DNA molecules. It is also important in drug design and investigation of effects of toxins. Thus, the stochastic modeling of random fluctuations in the dihedral angle space is relevant to many areas in biomolecular sciences. These fluctuations can be large or small depending on the nature of the molecule and on ambient conditions, such as temperature and pressure. There can be multiple peaks in marginal distributions of the angles because of hindered rotations. The stochastic modeling of the joint distribution of these angles thus poses an interesting challenge. The challenge is even greater for modeling of dihedral angles of biological macromolecules such as proteins since these molecules have a very large number of rotational degrees of freedom, many of which are interdependent. We review a probabilistic approach to stochastic modeling of multidimensional rotational motions in dihedral angles of molecular systems.
Models; Peptides; Proteins; Toxins; Biological-effects
Proceedings of the Hawaii International Conference on Statistics