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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03666naa a2200385 4500 | |
| 001 | oai:lup.lub.lu.se:ef6c48e2-63dd-438d-9f5c-d5a58250be1d | |
| 003 | SwePub | |
| 008 | 220122s2021 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://lup.lub.lu.se/record/ef6c48e2-63dd-438d-9f5c-d5a58250be1d2 URI |
| 024 | 7 | a https://doi.org/10.1107/S20525206210095742 DOI |
| 040 | a (SwePub)lu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Bergmann, Justinu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)ju2060be |
| 245 | 1 0 | a Can the results of quantum refinement be improved with a continuum-solvation model? |
| 264 | 1 | c 2021 |
| 300 | a 13 s. | |
| 520 | a Quantum refinement has repeatedly been shown to be a powerful approach to interpret and improve macromolecular crystal structures, allowing for the discrimination between different interpretations of the structure, regarding the protonation states or the nature of bound ligands, for example. In this method, the empirical restraints, used to supplement the crystallographic raw data in standard crystallographic refinement, are replaced by more accurate quantum mechanical (QM) calculations for a small, but interesting, part of the structure. Previous studies have shown that the results of quantum refinement can be improved if the charge of the QM system is reduced by adding neutralizing groups. However, this significantly increases the computation time for the refinement. In this study, we show that a similar improvement can be obtained if the original highly charged QM system is instead immersed in a continuum solvent in the QM calculations. The best results are typically obtained with a high dielectric constant (ε). The continuum solvent improves real-space it Z values, electron-density difference maps and strain energies, and it normally does not affect the discriminatory power of the calculations between different chemical interpretations of the structure. However, for structures with a low charge in the QM system or with a low crystallographic resolution (>2Å), no improvement of the structures is seen. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 653 | a quantum refinement | |
| 653 | a continuum solvation | |
| 653 | a nitrogenase | |
| 653 | a particulate methane monooxygenase | |
| 653 | a acetylcholin esterase | |
| 653 | a quantum crystallography | |
| 700 | 1 | a Oksanen, Eskou European Spallation Source ESS AB4 aut0 (Swepub:lu)esss-eoe |
| 700 | 1 | a Ryde, Ulfu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-ury |
| 710 | 2 | a Beräkningskemib Enheten för fysikalisk och teoretisk kemi4 org |
| 773 | 0 | t Acta Crystallographica. Section B: Structural Scienceg 77:6, s. 906-918q 77:6<906-918x 0108-7681 |
| 856 | 4 | u http://dx.doi.org/10.1107/S2052520621009574x freey FULLTEXT |
| 856 | 4 8 | u https://lup.lub.lu.se/record/ef6c48e2-63dd-438d-9f5c-d5a58250be1d |
| 856 | 4 8 | u https://doi.org/10.1107/S2052520621009574 |
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