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 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.