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Items: 1 to 20 of 111

1.

The generalized invariom database (GID).

Dittrich B, Hübschle CB, Pröpper K, Dietrich F, Stolper T, Holstein JJ.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Apr;69(Pt 2):91-104. doi: 10.1107/S2052519213002285.

PMID:
23719696
2.

Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.

Dittrich B, Hübschle CB, Luger P, Spackman MA.

Acta Crystallogr D Biol Crystallogr. 2006 Nov;62(Pt 11):1325-35.

PMID:
17057335
3.

The invariom model and its application: refinement of D,L-serine at different temperatures and resolution.

Dittrich B, Hübschle CB, Messerschmidt M, Kalinowski R, Girnt D, Luger P.

Acta Crystallogr A. 2005 May;61(Pt 3):314-20.

PMID:
15846034
4.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

Dittrich B, Wandtke CM, Meents A, Pröpper K, Mondal KC, Samuel PP, Amin Sk N, Singh AP, Roesky HW, Sidhu N.

Chemphyschem. 2015 Feb 2;16(2):412-9. doi: 10.1002/cphc.201402600.

PMID:
25393218
5.

Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride.

Dittrich B, Munshi P, Spackman MA.

Acta Crystallogr B. 2007 Jun;63(Pt 3):505-9.

PMID:
17507764
6.

Invarioms for improved absolute structure determination of light-atom crystal structures.

Dittrich B, Strumpel M, Schäfer M, Spackman MA, Koritsánszky T.

Acta Crystallogr A. 2006 May;62(Pt 3):217-23.

PMID:
16614494
7.

Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.

Bąk JM, Domagała S, Hübschle C, Jelsch C, Dittrich B, Dominiak PM.

Acta Crystallogr A. 2011 Mar;67(Pt 2):141-53. doi: 10.1107/S0108767310049731.

PMID:
21325717
8.

Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine structures.

Dittrich B, McKinnon JJ, Warren JE.

Acta Crystallogr B. 2008 Dec;64(Pt 6):750-9. doi: 10.1107/S0108768108032163.

PMID:
19029704
9.

Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.

Orben CM, Dittrich B.

Acta Crystallogr C Struct Chem. 2014 Jun;70(Pt 6):580-3. doi: 10.1107/S2053229614010195.

PMID:
24898961
10.

Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 Å resolution.

Pröpper K, Holstein JJ, Hübschle CB, Bond CS, Dittrich B.

Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1530-9. doi: 10.1107/S0907444913010664.

PMID:
23897476
11.

Charge-density study on cyclosporine A.

Johnas SK, Dittrich B, Meents A, Messerschmidt M, Weckert EF.

Acta Crystallogr D Biol Crystallogr. 2009 Mar;65(Pt 3):284-93. doi: 10.1107/S0907444908040602.

PMID:
19237751
12.

How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine.

Dittrich B, Weber M, Kalinowski R, Grabowsky S, Hübschle CB, Luger P.

Acta Crystallogr B. 2009 Dec;65(Pt 6):749-56. doi: 10.1107/S0108768109046060.

PMID:
19923703
13.

Can the interaction density be measured? The example of the non-standard amino acid sarcosine.

Dittrich B, Spackman MA.

Acta Crystallogr A. 2007 Sep;63(Pt 5):426-36.

PMID:
17703077
14.

Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond.

Svendsen H, Overgaard J, Busselez R, Arnaud B, Rabiller P, Kurita A, Nishibori E, Sakata M, Takata M, Iversen BB.

Acta Crystallogr A. 2010 Jul;66(Pt 4):458-69. doi: 10.1107/S0108767310014236.

PMID:
20555186
15.

Invariom-model refinement of L-valinol.

Dittrich B, Munshi P, Spackman MA.

Acta Crystallogr C. 2006 Nov;62(Pt 11):o633-5.

PMID:
17088630
16.

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data.

Hübschle CB, Dittrich B, Grabowsky S, Messerschmidt M, Luger P.

Acta Crystallogr B. 2008 Jun;64(Pt 3):363-74. doi: 10.1107/S0108768108005776.

PMID:
18490826
18.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Woińska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Woźniak K, Nishibori E, Sugimoto K, Grabowsky S.

Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443.

PMID:
25176996
19.

On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures.

Zarychta B, Pichon-Pesme V, Guillot B, Lecomte C, Jelsch C.

Acta Crystallogr A. 2007 Mar;63(Pt 2):108-25.

PMID:
17301471
20.

Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone.

Kingsford-Adaboh R, Dittrich B, Hübschle CB, Gbewonyo WS, Okamoto H, Kimura M, Ishida H.

Acta Crystallogr B. 2006 Oct;62(Pt 5):843-9.

PMID:
16983165

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