Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
- Author
- An Ghysels (UGent) , Veronique Van Speybroeck (UGent) , Ewald Pauwels (UGent) , Dimitri Van Neck (UGent) , Bernard R. Brooks and Michel Waroquier (UGent)
- Organization
- Project
- Abstract
- In an earlier work, the authors developed a new method, the mobile block Hessian (MBH) approach, to accurately calculate vibrational modes for partially optimized molecular structures [J. Chem. Phys. 2007, 126 (22), 224102.]. It is based on the introduction of blocks, consisting of groups of atoms, that can move as rigid bodies. The internal geometry of the blocks need not correspond to an overall optimization state of the total molecular structure. The standard MBH approach considers free blocks with six degrees of freedom. In the extended MBH approach introduced herein, the blocks can be connected by one or two adjoining atoms, which further reduces the number of degrees of freedom. The new approach paves the way for the normal-mode analysis of biomolecules such as proteins. It rests on the hypothesis that low-frequency modes of proteins can be described as pure rigid-body motions of blocks of consecutive amino acid residues. The method is validated for a series of small molecules and further applied to alanine dipeptide as a prototype to describe vibrational interactions between two peptide units; to crambin, a small protein with 46 amino acid residues; and to ICE/caspase-1, which contains 518 amino acid residues.
- Keywords
- AQUEOUS-SOLUTION, SIMULATIONS, FERMI RESONANCES, ALANINE DIPEPTIDE, NORMAL-MODE ANALYSIS, AB-INITIO, CLUSTER CALCULATIONS, VIBRATIONAL ANALYSIS, PROTEIN DYNAMICS, METHOXY ADSORPTION
Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-484379
- MLA
- Ghysels, An, et al. “Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.” Journal of Chemical Theory and Computation, vol. 5, no. 5, 2009, pp. 1203–15, doi:10.1021/ct800489r.
- APA
- Ghysels, A., Van Speybroeck, V., Pauwels, E., Van Neck, D., Brooks, B. R., & Waroquier, M. (2009). Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules. Journal of Chemical Theory and Computation, 5(5), 1203–1215. https://doi.org/10.1021/ct800489r
- Chicago author-date
- Ghysels, An, Veronique Van Speybroeck, Ewald Pauwels, Dimitri Van Neck, Bernard R. Brooks, and Michel Waroquier. 2009. “Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.” Journal of Chemical Theory and Computation 5 (5): 1203–15. https://doi.org/10.1021/ct800489r.
- Chicago author-date (all authors)
- Ghysels, An, Veronique Van Speybroeck, Ewald Pauwels, Dimitri Van Neck, Bernard R. Brooks, and Michel Waroquier. 2009. “Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules.” Journal of Chemical Theory and Computation 5 (5): 1203–1215. doi:10.1021/ct800489r.
- Vancouver
- 1.Ghysels A, Van Speybroeck V, Pauwels E, Van Neck D, Brooks BR, Waroquier M. Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules. Journal of Chemical Theory and Computation. 2009;5(5):1203–15.
- IEEE
- [1]A. Ghysels, V. Van Speybroeck, E. Pauwels, D. Van Neck, B. R. Brooks, and M. Waroquier, “Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules,” Journal of Chemical Theory and Computation, vol. 5, no. 5, pp. 1203–1215, 2009.
@article{484379, abstract = {{In an earlier work, the authors developed a new method, the mobile block Hessian (MBH) approach, to accurately calculate vibrational modes for partially optimized molecular structures [J. Chem. Phys. 2007, 126 (22), 224102.]. It is based on the introduction of blocks, consisting of groups of atoms, that can move as rigid bodies. The internal geometry of the blocks need not correspond to an overall optimization state of the total molecular structure. The standard MBH approach considers free blocks with six degrees of freedom. In the extended MBH approach introduced herein, the blocks can be connected by one or two adjoining atoms, which further reduces the number of degrees of freedom. The new approach paves the way for the normal-mode analysis of biomolecules such as proteins. It rests on the hypothesis that low-frequency modes of proteins can be described as pure rigid-body motions of blocks of consecutive amino acid residues. The method is validated for a series of small molecules and further applied to alanine dipeptide as a prototype to describe vibrational interactions between two peptide units; to crambin, a small protein with 46 amino acid residues; and to ICE/caspase-1, which contains 518 amino acid residues.}}, author = {{Ghysels, An and Van Speybroeck, Veronique and Pauwels, Ewald and Van Neck, Dimitri and Brooks, Bernard R. and Waroquier, Michel}}, issn = {{1549-9618}}, journal = {{Journal of Chemical Theory and Computation}}, keywords = {{AQUEOUS-SOLUTION,SIMULATIONS,FERMI RESONANCES,ALANINE DIPEPTIDE,NORMAL-MODE ANALYSIS,AB-INITIO,CLUSTER CALCULATIONS,VIBRATIONAL ANALYSIS,PROTEIN DYNAMICS,METHOXY ADSORPTION}}, language = {{eng}}, number = {{5}}, pages = {{1203--1215}}, title = {{Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules}}, url = {{http://doi.org/10.1021/ct800489r}}, volume = {{5}}, year = {{2009}}, }
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