Quaternions in molecular modeling.
نویسنده
چکیده
Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space. These examples show that many of the rotational problems that arise in molecular modeling may be handled simply and efficiently using quaternions.
منابع مشابه
Dual Quaternions as a Tool for Rigid Body Motion Analysis: a Tutorial with an Application to Biomechanics
Dual quaternions and dual quaternion interpolation are powerful mathematical tools for the spatial analysis of rigid body motions. In this paper, after a review of some basic results and formulas, it will be presented an attempt to use these tools for the the kinematic modeling of human joints. In particular, the kinematic parameters extracted from experimentally acquired data are compared with...
متن کاملDual Quaternions for Rigid Transformation Blending
Quaternions have been a popular tool in 3D computer graphics for more than 20 years. However, classical quaternions are restricted to the representation of rotations, whereas in graphical applications we typically work with rotation composed with translation (i.e., a rigid transformation). Dual quaternions represent rigid transformations in the same way as classical quaternions represent rotati...
متن کاملInvolution Matrices of Real Quaternions
An involution or anti-involution is a self-inverse linear mapping. In this paper, we will present two real quaternion matrices, one corresponding to a real quaternion involution and one corresponding to a real quaternion anti-involution. Moreover, properties and geometrical meanings of these matrices will be given as reflections in R^3.
متن کاملGlobal Stabilization of Attitude Dynamics: SDRE-based Control Laws
The State-Dependant Riccati Equation method has been frequently used to design suboptimal controllers applied to nonlinear dynamic systems. Different methods for local stability analysis of SDRE controlled systems of order greater than two such as the attitude dynamics of a general rigid body have been extended in literature; however, it is still difficult to show global stability properties of...
متن کاملA brief introduction to quaternion matrices and linear algebra and on bounded groups of quaternion matrices
The division algebra of real quaternions, as the only noncommutative normed division real algebra up to isomorphism of normed algebras, is of great importance. In this note, first we present a brief introduction to quaternion matrices and quaternion linear algebra. This, among other things, will help us present the counterpart of a theorem of Herman Auerbach in the setting of quaternions. More ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of molecular graphics & modelling
دوره 25 5 شماره
صفحات -
تاریخ انتشار 2007