Transferability of electron density: application to macromolecular systems

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Macromolecular electron density averaging on distributed memory MIMD systems

The paper discusses algorithms and programs for electron density averaging using a distributed memory MIMD system. Electron density averaging is a computationally intensive step needed for phase refinement and extension in the computation of the 3-D structure of macromolecules like proteins and viruses. The determination of a single structure may require thousands of hours of CPU time for tradi...

متن کامل

Density Functional Application to Strongly Correlated Electron Systems

The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green’s function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal ...

متن کامل

Two-center-multipole expansion method: application to macromolecular systems.

We propose a theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an alternative to the well-known fast multipole method. Its efficiency, accuracy, and applicability to macromolecular systems is analyzed and discussed in detail.

متن کامل

Evaluation of macromolecular electron-density map quality using the correlation of local r.m.s. density

It has recently been shown that the standard deviation of local r.m. s. electron density is a good indicator of the presence of distinct regions of solvent and protein in macromolecular electron-density maps [Terwilliger & Berendzen (1999). Acta Cryst. D55, 501-505]. Here, it is demonstrated that a complementary measure, the correlation of local r.m.s. density in adjacent regions on the unit ce...

متن کامل

a new type-ii fuzzy logic based controller for non-linear dynamical systems with application to 3-psp parallel robot

abstract type-ii fuzzy logic has shown its superiority over traditional fuzzy logic when dealing with uncertainty. type-ii fuzzy logic controllers are however newer and more promising approaches that have been recently applied to various fields due to their significant contribution especially when the noise (as an important instance of uncertainty) emerges. during the design of type- i fuz...

15 صفحه اول

ذخیره 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: Acta Crystallographica Section A Foundations of Crystallography

سال: 1996

ISSN: 0108-7673

DOI: 10.1107/s0108767396085832