Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations
Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with res...
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| Autor*in: |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1997 |
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| Umfang: |
5 |
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| Reproduktion: |
Springer Online Journal Archives 1860-2002 |
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| Übergeordnetes Werk: |
in: JBIC - 1996, 2(1997) vom: Apr., Seite 526-530 |
| Übergeordnetes Werk: |
volume:2 ; year:1997 ; month:04 ; pages:526-530 ; extent:5 |
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NLEJ206168187 |
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| 245 | 1 | 0 | |a Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations |
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| 520 | |a Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. | ||
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| 700 | 1 | |a Vangberg, Torgil |4 oth | |
| 700 | 1 | |a Bocian, D. F. |4 oth | |
| 700 | 1 | |a Ghosh, A. |4 oth | |
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(DE-627)NLEJ206168187 DE-627 ger DE-627 rakwb eng Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations 1997 5 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. Springer Online Journal Archives 1860-2002 Vangberg, Torgil oth Bocian, D. F. oth Ghosh, A. oth in JBIC 1996 2(1997) vom: Apr., Seite 526-530 (DE-627)NLEJ188989765 (DE-600)1464026-0 1432-1327 nnns volume:2 year:1997 month:04 pages:526-530 extent:5 http://dx.doi.org/10.1007/s007750050166 GBV_USEFLAG_U ZDB-1-SOJ GBV_NL_ARTICLE AR 2 1997 4 526-530 5 |
| spelling |
(DE-627)NLEJ206168187 DE-627 ger DE-627 rakwb eng Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations 1997 5 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. Springer Online Journal Archives 1860-2002 Vangberg, Torgil oth Bocian, D. F. oth Ghosh, A. oth in JBIC 1996 2(1997) vom: Apr., Seite 526-530 (DE-627)NLEJ188989765 (DE-600)1464026-0 1432-1327 nnns volume:2 year:1997 month:04 pages:526-530 extent:5 http://dx.doi.org/10.1007/s007750050166 GBV_USEFLAG_U ZDB-1-SOJ GBV_NL_ARTICLE AR 2 1997 4 526-530 5 |
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(DE-627)NLEJ206168187 DE-627 ger DE-627 rakwb eng Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations 1997 5 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. Springer Online Journal Archives 1860-2002 Vangberg, Torgil oth Bocian, D. F. oth Ghosh, A. oth in JBIC 1996 2(1997) vom: Apr., Seite 526-530 (DE-627)NLEJ188989765 (DE-600)1464026-0 1432-1327 nnns volume:2 year:1997 month:04 pages:526-530 extent:5 http://dx.doi.org/10.1007/s007750050166 GBV_USEFLAG_U ZDB-1-SOJ GBV_NL_ARTICLE AR 2 1997 4 526-530 5 |
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(DE-627)NLEJ206168187 DE-627 ger DE-627 rakwb eng Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations 1997 5 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. Springer Online Journal Archives 1860-2002 Vangberg, Torgil oth Bocian, D. F. oth Ghosh, A. oth in JBIC 1996 2(1997) vom: Apr., Seite 526-530 (DE-627)NLEJ188989765 (DE-600)1464026-0 1432-1327 nnns volume:2 year:1997 month:04 pages:526-530 extent:5 http://dx.doi.org/10.1007/s007750050166 GBV_USEFLAG_U ZDB-1-SOJ GBV_NL_ARTICLE AR 2 1997 4 526-530 5 |
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(DE-627)NLEJ206168187 DE-627 ger DE-627 rakwb eng Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations 1997 5 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. Springer Online Journal Archives 1860-2002 Vangberg, Torgil oth Bocian, D. F. oth Ghosh, A. oth in JBIC 1996 2(1997) vom: Apr., Seite 526-530 (DE-627)NLEJ188989765 (DE-600)1464026-0 1432-1327 nnns volume:2 year:1997 month:04 pages:526-530 extent:5 http://dx.doi.org/10.1007/s007750050166 GBV_USEFLAG_U ZDB-1-SOJ GBV_NL_ARTICLE AR 2 1997 4 526-530 5 |
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deformability of fe(ii)co and fe(iii)cn groups in heme protein models: nonlocal density functional theory calculations |
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Deformability of Fe(II)CO and Fe(III)CN groups in heme protein models: nonlocal density functional theory calculations |
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Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. |
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Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. |
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Abstract High-quality nonlocal density functional calculations have been carried out on the deformability of Fe(II)CO and Fe(III)CN units in model compounds of heme proteins. The results confirm our previous finding with a local functional that the Fe(II)CO unit is significantly deformable with respect to tilting and bending. This deformability stems in large part from a large, negative interaction constant between the FeC tilt and FeCO bend coordinates. The Fe(III)CN unit is also significantly deformable, but in this case the deformability results from a very small Fe(III)CN bend force constant and the ability of the cyano nitrogen to act as a hydrogen bond acceptor. The prediction that the energetic penalty associated with deforming the Fe(II)CO unit is relatively modest indicates that such deformations are unlikely to be the dominant contributor to myoglobin's discrimation against CO in favor of O2. |
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