### Abstract

Benchmark full quantum mechanical Hartree-Fock calculation has been carried out to compute interaction energies for the streptavidin-biotin binding complex. In this report, the entire streptavidin-biotin interaction system with a total of 1775 atoms is treated by quantum mechanics. The full quantum energy calculation for this protein system is made possible by applying a recently developed MFCC approach in which the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio calculations are performed at the Hartree-Fock level with a 3-21G basis set. The energies are computed for geometries of the binding complex near two configurations, corresponding to the crystal structure of the binding complex and a minimum energy geometry found from molecular force field, respectively. Comparisons are made of the computed ab initio energies with those from a force field. The present calculation shows that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given by a force field.

Original language | English (US) |
---|---|

Pages (from-to) | 12039-12041 |

Number of pages | 3 |

Journal | Journal of Physical Chemistry B |

Volume | 107 |

Issue number | 44 |

State | Published - Nov 6 2003 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry B*,

*107*(44), 12039-12041.

**New advance in computational chemistry : Full quantum mechanical ab initio computation of streptavidin - Biotin interaction energy.** / Zhang, Da W.; Xiang, Yun; Zhang, John.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry B*, vol. 107, no. 44, pp. 12039-12041.

}

TY - JOUR

T1 - New advance in computational chemistry

T2 - Full quantum mechanical ab initio computation of streptavidin - Biotin interaction energy

AU - Zhang, Da W.

AU - Xiang, Yun

AU - Zhang, John

PY - 2003/11/6

Y1 - 2003/11/6

N2 - Benchmark full quantum mechanical Hartree-Fock calculation has been carried out to compute interaction energies for the streptavidin-biotin binding complex. In this report, the entire streptavidin-biotin interaction system with a total of 1775 atoms is treated by quantum mechanics. The full quantum energy calculation for this protein system is made possible by applying a recently developed MFCC approach in which the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio calculations are performed at the Hartree-Fock level with a 3-21G basis set. The energies are computed for geometries of the binding complex near two configurations, corresponding to the crystal structure of the binding complex and a minimum energy geometry found from molecular force field, respectively. Comparisons are made of the computed ab initio energies with those from a force field. The present calculation shows that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given by a force field.

AB - Benchmark full quantum mechanical Hartree-Fock calculation has been carried out to compute interaction energies for the streptavidin-biotin binding complex. In this report, the entire streptavidin-biotin interaction system with a total of 1775 atoms is treated by quantum mechanics. The full quantum energy calculation for this protein system is made possible by applying a recently developed MFCC approach in which the protein molecule is decomposed into amino-acid-based fragments that are properly capped. Ab initio calculations are performed at the Hartree-Fock level with a 3-21G basis set. The energies are computed for geometries of the binding complex near two configurations, corresponding to the crystal structure of the binding complex and a minimum energy geometry found from molecular force field, respectively. Comparisons are made of the computed ab initio energies with those from a force field. The present calculation shows that ab initio binding energies (at HF/3-21G level) are almost 30 kcal/mol larger than those given by a force field.

UR - http://www.scopus.com/inward/record.url?scp=0344493816&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0344493816&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0344493816

VL - 107

SP - 12039

EP - 12041

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 44

ER -