島根大学理学部
島根大学理学部紀要

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島根大学理学部紀要 Volume 24
published_at 1990-12-25

任意の分岐した側鎖をもつタンパク質のコンフォーメーショナル・エネルギーの2次微分の並列アルゴリズム

A Parallel Algorithm to Calculate Second Derivatives of Conformational Energy in Proteins with Any Branched Sidechains
Hara Heihachiro
Kayano Takashi
Kanahiro Kazuhiko
Go Nobuhiro
full_text_file
c0010024r012.pdf ( 883 KB )
Descriptions
A protein molecule can be regarded as a set of rigid units and rotatable bonds. We present here a parallel algorithm of calculations for second derivative matrix with respect to dihedral angles around bonds for proteins with any branched side chains. The basic idea of the algorithm for processor array type computers is the introduction of the nearest outside units and related quantities. A method of initial setting and transfer of bond data is also presented in simple mathematical expressions which are easily coded in the computer program.