Computational study demonstrates empirical energy modeling in small molecules and polymers, indicating actinomycin D conformational stability and structural fidelity.
We describe a computer program we have been developing to build models of molecules and calculate their interactions using empirical energy approaches. The program is sufficiently flexible and general to allow modeling of small molecules, as well as polymers. As an illustration, we present applications of the program to study the conformation of actinomycin D. In particular, we study the rotational isomerism about the D ‐Val‐, L ‐Pro, and L ‐Pro‐Sar amide bonds as well as comparing the energy and structure of the Sobell model and the x‐ray structure of actinomycin D.
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Weiner et al. (1981) studied this question.
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