ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
By performing ab initio calculations on fragments of leu1(SINGLEBOND)zervamicin, it is demonstrated that accurate wave functions can be obtained for this large structure by combining the results from the fragments. Input information consists of atomic coordinates as obtained, for example, from a crystal structure determination. The fragments are composed of a kernel of atoms surrounded by a chosen neighborhood of atoms. The entire molecule is divided into individual kernels and their neighborhoods are added for the individual fragment calculations on the basis of the distances of other atoms from the atoms in a kernel. The hydrated leu1(SINGLEBOND)zervamicin is composed of 295 atoms which could be handled in full by Gaussian 94. The results of the fragment calculations were combined to provide an electron density distribution for the molecule. This distribution was compared with one that represents the distribution obtained from a calculation on the entire molecule at once. The clear implication of this study is that it is feasible to perform ab initio calculations on structures by the use of fragments. The time involved increases essentially linearly with complexity. © 1996 John Wiley & Sons, Inc.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
