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AMBER : Assisted model building with energy refinement. A general program for modeling molecules and their interactions
Author(s) -
Weiner Paul K.,
Kollman Peter A.
Publication year - 1981
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540020311
Subject(s) - molecule , amide , computer science , interaction energy , energy (signal processing) , small molecule , molecular model , computational chemistry , chemistry , computational science , physics , stereochemistry , quantum mechanics , organic chemistry , biochemistry
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.