A hierarchical approach to force field calculations through spline approximations
Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coord...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Butzlaff, M. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1994 |
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| Schlagwörter: |
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| Anmerkung: |
© J.C. Baltzer AG, Science Publishers 1994 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of mathematical chemistry - Kluwer Academic Publishers, 1987, 15(1994), 1 vom: Dez., Seite 77-92 |
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| Übergeordnetes Werk: |
volume:15 ; year:1994 ; number:1 ; month:12 ; pages:77-92 |
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| DOI / URN: |
10.1007/BF01277550 |
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| 520 | |a Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. | ||
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| 700 | 1 | |a Dress, A. |4 aut | |
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| 700 | 1 | |a von Kitzing, E. |4 aut | |
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10.1007/BF01277550 doi (DE-627)OLC2060401062 (DE-He213)BF01277550-p DE-627 ger DE-627 rakwb eng 510 540 VZ Butzlaff, M. verfasserin aut A hierarchical approach to force field calculations through spline approximations 1994 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © J.C. Baltzer AG, Science Publishers 1994 Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. Physical Chemistry Basis Function Small Molecule Biological Function Radial Basis Function Dahmen, W. aut Diekmann, S. aut Dress, A. aut Schmitt, E. aut von Kitzing, E. aut Enthalten in Journal of mathematical chemistry Kluwer Academic Publishers, 1987 15(1994), 1 vom: Dez., Seite 77-92 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:15 year:1994 number:1 month:12 pages:77-92 https://doi.org/10.1007/BF01277550 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 GBV_ILN_4027 AR 15 1994 1 12 77-92 |
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10.1007/BF01277550 doi (DE-627)OLC2060401062 (DE-He213)BF01277550-p DE-627 ger DE-627 rakwb eng 510 540 VZ Butzlaff, M. verfasserin aut A hierarchical approach to force field calculations through spline approximations 1994 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © J.C. Baltzer AG, Science Publishers 1994 Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. Physical Chemistry Basis Function Small Molecule Biological Function Radial Basis Function Dahmen, W. aut Diekmann, S. aut Dress, A. aut Schmitt, E. aut von Kitzing, E. aut Enthalten in Journal of mathematical chemistry Kluwer Academic Publishers, 1987 15(1994), 1 vom: Dez., Seite 77-92 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:15 year:1994 number:1 month:12 pages:77-92 https://doi.org/10.1007/BF01277550 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 GBV_ILN_4027 AR 15 1994 1 12 77-92 |
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10.1007/BF01277550 doi (DE-627)OLC2060401062 (DE-He213)BF01277550-p DE-627 ger DE-627 rakwb eng 510 540 VZ Butzlaff, M. verfasserin aut A hierarchical approach to force field calculations through spline approximations 1994 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © J.C. Baltzer AG, Science Publishers 1994 Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. Physical Chemistry Basis Function Small Molecule Biological Function Radial Basis Function Dahmen, W. aut Diekmann, S. aut Dress, A. aut Schmitt, E. aut von Kitzing, E. aut Enthalten in Journal of mathematical chemistry Kluwer Academic Publishers, 1987 15(1994), 1 vom: Dez., Seite 77-92 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:15 year:1994 number:1 month:12 pages:77-92 https://doi.org/10.1007/BF01277550 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 GBV_ILN_4027 AR 15 1994 1 12 77-92 |
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10.1007/BF01277550 doi (DE-627)OLC2060401062 (DE-He213)BF01277550-p DE-627 ger DE-627 rakwb eng 510 540 VZ Butzlaff, M. verfasserin aut A hierarchical approach to force field calculations through spline approximations 1994 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © J.C. Baltzer AG, Science Publishers 1994 Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. Physical Chemistry Basis Function Small Molecule Biological Function Radial Basis Function Dahmen, W. aut Diekmann, S. aut Dress, A. aut Schmitt, E. aut von Kitzing, E. aut Enthalten in Journal of mathematical chemistry Kluwer Academic Publishers, 1987 15(1994), 1 vom: Dez., Seite 77-92 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:15 year:1994 number:1 month:12 pages:77-92 https://doi.org/10.1007/BF01277550 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 GBV_ILN_4027 AR 15 1994 1 12 77-92 |
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10.1007/BF01277550 doi (DE-627)OLC2060401062 (DE-He213)BF01277550-p DE-627 ger DE-627 rakwb eng 510 540 VZ Butzlaff, M. verfasserin aut A hierarchical approach to force field calculations through spline approximations 1994 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © J.C. Baltzer AG, Science Publishers 1994 Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. Physical Chemistry Basis Function Small Molecule Biological Function Radial Basis Function Dahmen, W. aut Diekmann, S. aut Dress, A. aut Schmitt, E. aut von Kitzing, E. aut Enthalten in Journal of mathematical chemistry Kluwer Academic Publishers, 1987 15(1994), 1 vom: Dez., Seite 77-92 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:15 year:1994 number:1 month:12 pages:77-92 https://doi.org/10.1007/BF01277550 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_11 GBV_ILN_40 GBV_ILN_70 GBV_ILN_4012 GBV_ILN_4027 AR 15 1994 1 12 77-92 |
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Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. © J.C. Baltzer AG, Science Publishers 1994 |
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Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. © J.C. Baltzer AG, Science Publishers 1994 |
| abstract_unstemmed |
Abstract The objective of this paper is to outline a new approach to analyzing the geometry of macro-molecules and investigating important physical properties by means of simulations. The classical method of force field calculations requires minimizing the energy as a function of the Cartesian coordinates of all atoms. Due to the large number of variables this method is limited to relatively small molecules. We describe an approach to overcome this difficulty. On the one hand, the number of free variables is effectively reduced by assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. In this way we build up a whole hierarchy of coordinate spaces with decreasing dimensions. On the other hand, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines and radial basis functions. The hierarchical features of wavelet decompositions are utilized to exploit the physical importance of the different force field constants on the biological function of the macro-molecule. © J.C. Baltzer AG, Science Publishers 1994 |
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A hierarchical approach to force field calculations through spline approximations |
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Dahmen, W. Diekmann, S. Dress, A. Schmitt, E. von Kitzing, E. |
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