Development of Novel Analytical Method for Ab Initio Powder Structural Analysis
نویسندگان
چکیده
منابع مشابه
Prospects for ab initio protein structural genomics.
We present the results of a large-scale testing of the ROSETTA method for ab initio protein structure prediction. Models were generated for two independently generated lists of small proteins (up to 150 amino acid residues), and the results were evaluated using traditional rmsd based measures and a novel measure based on the structure-based comparison of the models to the structures in the PDB ...
متن کاملCombined method for ab initio structure solution from powder diffraction data
A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and inte...
متن کاملNovel Algebraic Approach to Ab Initio Calculation
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...
متن کاملsemi-analytical solution for static and forced vibration problems of laminated beams through smooth fundamental functions method
در این پایان نامه روش جدیدی مبتنی بر روش حل معادلات دیفرانسیل پارهای بر اساس روش توابع پایه برای حل مسایل ارتعاش اجباری واستاتیک تیرها و صفحات لایه ای ارایه شده است که می توان تفاوت این روش با روش های متداول توابع پایه را در استفاده از توابع هموار در ارضاء معادلات حاکم و شرایط مرزی دانست. در روش ارایه شده در این پایاننامه از معادله تعادل به عنوان معادله حاکم بر رفتار سیستم استفاده شده است که مو...
15 صفحه اولNovel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.
The rational development of specific inhibitors for the approximately 500 protein kinases encoded in the human genome is impeded by a poor understanding of the structural basis for the activity and selectivity of small molecules that compete for ATP binding. Combining classical dynamic simulations with a novel ab initio computational approach linear-scalable to molecular interactions involving ...
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: Nihon Kessho Gakkaishi
سال: 2011
ISSN: 0369-4585,1884-5576
DOI: 10.5940/jcrsj.53.269