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Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions
Published on: January 26, 2024
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals
Carl Henrik Görbitz1, Bjørn Dalhus, Graeme M Day
1Department of Chemistry, University of Oslo, Norway. c.h.gorbitz@kjemi.uio.no
Physical Chemistry Chemical Physics : PCCP
|May 13, 2010
Summary
Computational methods accurately predict crystal packing for amino acid complexes. Advanced theoretical predictions successfully identified correct hydrogen bonding and crystal structures, even for complex cases.
Area of Science:
- Computational Chemistry
- Crystallography
- Molecular Modeling
Background:
- Predicting crystal packing for flexible molecules is computationally challenging.
- Amino acid pseudoracemates can form alternative hydrogen bonding arrangements.
- Previous experimental data guided understanding of related amino acid complex structures.
Purpose of the Study:
- To test ab initio crystal structure prediction for flexible amino acid complexes.
- To validate theoretical methods against experimental single crystal data.
- To explore potential polymorphs and unobserved crystal packing arrangements.
Main Methods:
- Single crystal X-ray diffraction for experimental structure determination.
- Ab initio computational methods for theoretical crystal structure prediction.
- Analysis of hydrogen bonding, space groups, and side chain conformations.
Main Results:
- Theoretical predictions accurately reproduced observed hydrogen bonding patterns for all three complexes.
- Calculations identified novel, unobserved crystal packing arrangements and polymorphs.
- For two complexes, the best-ranked predicted structures matched experimental space groups and conformations.
Conclusions:
- Advanced computational methods show significant progress in crystal structure prediction.
- Theoretical modeling can reliably predict complex crystal packing, including challenging cases.
- The study validates computational approaches for exploring the conformational space of molecular crystals.
