An overview of the use of classical mechanical molecular simulations of porphyrins, hydroporphyrins and heme proteins is given. The topics cover molecular mechanics calculations of structures and conformer energies of porphyrins, energies of barriers for interconversion between stable conformers, mo
โฆ LIBER โฆ
Molecular modeling of heme peptides: MD simulation of microperoxidase
โ Scribed by Graziella Ranghino; Giovanni Antonini
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 72 KB
- Volume
- 59
- Category
- Article
- ISSN
- 0162-0134
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A molecular force field dedicated to molecular dynamics simulation of biomembranes was developed. It was parameterized on model compounds related to phospholipids and was able to reproduce at the same time structures, energies, and vibrational spectra. Cross terms in the potential energy function we