Developments and applications of ABINIT-MP software based on the fragment molecular orbital method

Tatsuya Nakano, Yuji Mochizuki, Kaori Fukuzawa, Shinji Amari, Shigenori Tanaka

研究成果: 書籍の章/レポート/Proceedings査読

45 被引用数 (Scopus)

抄録

The fragment molecular orbit (FMO) method relies on the division of a large molecular system into a collection of small fragments and on the molecular orbital (MO) calculations for the fragments (monomers) and their pairs (dimers) performed to obtain the total energy and other molecular properties. The ABINIT-MP software is a program code freely available on the web to perform the FMO calculations for biopolymers, such as proteins and nucleic acids. The chapter focuses on the recent developments of the ABINIT-MP software and some examples of its application to the MO calculations for proteins. The FMO calculations in the Hartree-Fock , the second-order Møller-Plesset perturbation , and the configuration interaction with singles approximations are now available in an efficiently parallelized fashion. The application examples are demonstrated for the virtual screening of ligand molecules for estrogen receptor and the evaluation of the excitation energy of photoactive yellow protein. ABINIT-MP software is developed to make ab initio calculations for biomolecules more efficient.

本文言語英語
ホスト出版物のタイトルModern Methods for Theoretical Physical Chemistry of Biopolymers
出版社Elsevier
ページ39-52
ページ数14
ISBN(印刷版)9780444522207
DOI
出版ステータス出版済み - 2006

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