Details
| Original language | English |
|---|---|
| Pages (from-to) | 776-781 |
| Number of pages | 6 |
| Journal | Journal of Chemical Information and Computer Sciences |
| Volume | 33 |
| Issue number | 5 |
| Publication status | Published - 1993 |
Abstract
Molecular mechanics calculations on crystals have been performed by using a simplex optimization and a simulated annealing procedure. Empirical Coulomb-Lennard-Jones potentials with an additional set of 10–12 potentials to describe hydrogen bond interactions were used to model crystals (i) with periodic boundary conditions including the interactions of 27 unit cells and (ii) including 729 unit cells (called extended neighbor model). The restrictions imposed by the respective space group were taken into account. As test examples formamide, [1S-(1α,2β,4β)]-4-(1,1-dimethylethyl)-2-hydroxycyclopentanecarboxamide, [1S-(1α,2α,4β)]-4-(1,l-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid, and [1S-(1α,2α,5β)]-5-(1,1-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid were used. Theoretically predicted structures are found to be in excellent agreement with the experimental structures, if extended neighbor interactions are taken into account.
ASJC Scopus subject areas
- Chemistry(all)
- Computer Science(all)
- Information Systems
- Computer Science(all)
- Computer Science Applications
- Computer Science(all)
- Computational Theory and Mathematics
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In: Journal of Chemical Information and Computer Sciences, Vol. 33, No. 5, 1993, p. 776-781.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Modeling Crystal Structures by Numerical Methods
T2 - A Tool for Practical Structure Analysis
AU - Linert, Wolfgang
AU - Renz, Franz
PY - 1993
Y1 - 1993
N2 - Molecular mechanics calculations on crystals have been performed by using a simplex optimization and a simulated annealing procedure. Empirical Coulomb-Lennard-Jones potentials with an additional set of 10–12 potentials to describe hydrogen bond interactions were used to model crystals (i) with periodic boundary conditions including the interactions of 27 unit cells and (ii) including 729 unit cells (called extended neighbor model). The restrictions imposed by the respective space group were taken into account. As test examples formamide, [1S-(1α,2β,4β)]-4-(1,1-dimethylethyl)-2-hydroxycyclopentanecarboxamide, [1S-(1α,2α,4β)]-4-(1,l-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid, and [1S-(1α,2α,5β)]-5-(1,1-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid were used. Theoretically predicted structures are found to be in excellent agreement with the experimental structures, if extended neighbor interactions are taken into account.
AB - Molecular mechanics calculations on crystals have been performed by using a simplex optimization and a simulated annealing procedure. Empirical Coulomb-Lennard-Jones potentials with an additional set of 10–12 potentials to describe hydrogen bond interactions were used to model crystals (i) with periodic boundary conditions including the interactions of 27 unit cells and (ii) including 729 unit cells (called extended neighbor model). The restrictions imposed by the respective space group were taken into account. As test examples formamide, [1S-(1α,2β,4β)]-4-(1,1-dimethylethyl)-2-hydroxycyclopentanecarboxamide, [1S-(1α,2α,4β)]-4-(1,l-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid, and [1S-(1α,2α,5β)]-5-(1,1-dimethylethyl)-2-hydroxy-cyclopentanecarboxylic acid were used. Theoretically predicted structures are found to be in excellent agreement with the experimental structures, if extended neighbor interactions are taken into account.
UR - http://www.scopus.com/inward/record.url?scp=0027662830&partnerID=8YFLogxK
U2 - 10.1021/ci00015a018
DO - 10.1021/ci00015a018
M3 - Article
AN - SCOPUS:0027662830
VL - 33
SP - 776
EP - 781
JO - Journal of Chemical Information and Computer Sciences
JF - Journal of Chemical Information and Computer Sciences
SN - 0095-2338
IS - 5
ER -