Atomic-Level Structural Dynamics of Polyoxoniobates during DMMP Decomposition
نویسندگان
چکیده
منابع مشابه
Atomic-level characterization of the structural dynamics of proteins.
Molecular dynamics (MD) simulations are widely used to study protein motions at an atomic level of detail, but they have been limited to time scales shorter than those of many biologically critical conformational changes. We examined two fundamental processes in protein dynamics--protein folding and conformational change within the folded state--by means of extremely long all-atom MD simulation...
متن کاملOn an atomic decomposition in Banach spaces
An atomic decomposition is considered in Banach space. A method for constructing an atomic decomposition of Banach space, starting with atomic decomposition of subspaces is presented. Some relations between them are established. The proposed method is used in the study of the frame properties of systems of eigenfunctions and associated functions of discontinuous differential operators.
متن کاملGyration-radius dynamics in structural transitions of atomic clusters.
This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecula...
متن کاملUnveiling the structural arrangements responsible for the atomic dynamics in metallic glasses during physical aging
Understanding and controlling physical aging, that is, the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic motion in metallic glasses, with different aging regimes in contrast with the typical continuous aging observed in macroscopic quantities. By combining dyn...
متن کاملAtomic decomposition of molecular properties
In this thesis, new methodology of computing properties aimed for multiple applications is developed. We use quantum mechanics to compute properties of molecules, and having these properties as a basis, we set up equations based on a classical reasoning. These approximations are shown to be quite good in many cases, and makes it possible to calculate linear and non-linear properties of large sy...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Scientific Reports
سال: 2017
ISSN: 2045-2322
DOI: 10.1038/s41598-017-00772-x