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Article: CD-n.m.r. study of the solution conformation of bradykinin analogs containing alpha-aminoisobutyric acid.

Cann, J R / London, R E / Unkefer, C J / Vavrek, R J / Stewart, J M

International journal of peptide and protein research

1987 Volume 29, Issue 4, Page(s) 486–496

Abstract: ... of bradykinin (BK) has been probed by complementary CD and 1H n.m.r. measurements. The conclusion reached is ... that substitution of AIB for Pro2 and/or Pro3 in BK stabilizes a degree of beta-turn conformation in the N-terminal ... and cis' Pro and the propensity for a beta-turn at the N-terminus of the peptide. ...

Abstract	The conformation in aqueous solution of several alpha-aminoisobutyric acid (AIB)-containing analogs of bradykinin (BK) has been probed by complementary CD and 1H n.m.r. measurements. The conclusion reached is that substitution of AIB for Pro2 and/or Pro3 in BK stabilizes a degree of beta-turn conformation in the N-terminal tetrapeptide moiety of the resulting analogs. Changing the solvent from water to DMSO or TFE further enhances the contribution of particular hydrogen bonded structures to the time-averaged conformation of these peptides. Bradykinin and [AIB7]-BK adopt similar hydrogen bonded conformations in TFE, apparently with a contribution from a beta-turn involving their common Arg1-Pro2-Pro3-Gly4 moiety. The contrasting biological activities of BK and its AIB-analogs are considered in terms of the conformational analogy between the AIB-residue and cis' Pro and the propensity for a beta-turn at the N-terminus of the peptide.
MeSH term(s)	Amino Acid Sequence ; Aminoisobutyric Acids ; Bradykinin/analogs & derivatives ; Bradykinin/chemical synthesis ; Circular Dichroism ; Magnetic Resonance Spectroscopy/methods ; Protein Conformation ; Solutions ; Spectrophotometry, Ultraviolet/methods ; Structure-Activity Relationship
Chemical Substances	Aminoisobutyric Acids ; Solutions ; 2-aminoisobutyric acid (1E7ZW41IQU) ; Bradykinin (S8TIM42R2W)
Language	English
Publishing date	1987-04
Publishing country	Denmark
Document type	Comparative Study ; Journal Article ; Research Support, U.S. Gov't, P.H.S.
ZDB-ID	121895-5
ISSN	0367-8377 ; 0300-9769
ISSN	0367-8377 ; 0300-9769
DOI	10.1111/j.1399-3011.1987.tb02275.x
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Article: Not all fun and games: Disparities in school recess persist, and must be addressed.

Thompson, Hannah R / London, Rebecca A

Preventive medicine reports

2023 Volume 35, Page(s) 102301

Abstract: ... eligible) elementary schools (n = 153) across California. Just 56 % of schools reported providing more ...

Abstract	School recess is an evidence-backed approach to increase school-based opportunities for students to play, accrue necessary physical activity, and socialize with peers, to the benefit of their physical, academic, and socioemotional health. As such, the Centers for Disease Control recommend at least 20 min of daily recess in elementary schools. However, unequal provision of recess contributes to persistent health and academic disparities for students, which remain to be addressed. We analyzed data from the 2021-22 school year from a sample of low-income (Supplemental Nutrition Assistance Program Education-eligible) elementary schools (n = 153) across California. Just 56 % of schools reported providing more than 20 min of recess daily. Differences in daily recess provision were apparent, with students in larger and lower-income schools receiving less daily recess than students in smaller and higher income schools. These findings support the enactment of legislation mandating health-sufficient daily recess in California elementary schools. They also highlight the importance of, and need for, annually-collected data sources to enable monitoring of recess provision, and potential disparities, over time, in order to assist in identifying additional interventions to address this public health problem.
Language	English
Publishing date	2023-06-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	2785569-7
ISSN	2211-3355
ISSN	2211-3355
DOI	10.1016/j.pmedr.2023.102301
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Article: Quantitative evaluation of gamma-turn conformation in proline-containing peptides using 13C N.M.R.

London, R E

International journal of peptide and protein research

1979 Volume 14, Issue 5, Page(s) 377–387

Abstract: ... angle psi has been studied using the model peptide acetyl-D-proline N-methylamide. The shift difference ...

Abstract	The dependence of the 13C shift difference of proline carbons C beta and C gamma on the dihedral angle psi has been studied using the model peptide acetyl-D-proline N-methylamide. The shift difference delta beta gamma is shown to be correlated with the percent cis isomer about the acetylproline bond, both factors depending strongly on the degree of intermolecular hydrogen bonding. Both the fraction of trans peptide bond and the fractional gamma-turn conformation increase as the sample concentration is decreased in CDCl3. delta beta gamma values have been used to evaluate the fractional gamma-turn probabilities in a number of cyclic and linear peptides including thyrotropin releasing factor and bradykinin. Using this parameter, it is concluded that in bradykinin the gamma-turn probability is low in D2O and not strongly temperature dependent. In contrast, studies of a model peptide for the portion of bradykinin believed to adopt a gamma-turn conformation are consistent with an increased gamma-turn probability inless polar solvents. Data for X-Pro-Y peptides (Y = imino acid) indicate significantly reduced values of delta beta gamma, and this appears to be a useful basis for assigning the Pro C beta resonances corresponding to this sequence.
MeSH term(s)	Amino Acid Sequence ; Bradykinin ; Hydrogen Bonding ; Isomerism ; Magnetic Resonance Spectroscopy ; Models, Chemical ; Peptides ; Proline ; Protein Conformation ; Thyrotropin-Releasing Hormone
Chemical Substances	Peptides ; Thyrotropin-Releasing Hormone (5Y5F15120W) ; Proline (9DLQ4CIU6V) ; Bradykinin (S8TIM42R2W)
Language	English
Publishing date	1979
Publishing country	Denmark
Document type	Journal Article ; Research Support, U.S. Gov't, P.H.S.
ZDB-ID	121895-5
ISSN	0367-8377 ; 0300-9769
ISSN	0367-8377 ; 0300-9769
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Article ; Online: DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations.

London, Nathan / Limbu, Dil K / Momeni, Mohammad R / Shakib, Farnaz A

The Journal of chemical physics

2024 Volume 160, Issue 13

Abstract: DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular ... ...

Abstract	DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman's path integral formalism of quantum mechanics. The flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.
Language	English
Publishing date	2024-04-01
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0197822
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Article: Testing for cis' proline with alpha-aminoisobutyric acid substitution. N.m.r. studies of AIB substituted bradykinins.

London, R E / Schmidt, P G / Vavrek, R J / Stewart, J M

International journal of peptide and protein research

1982 Volume 19, Issue 4, Page(s) 334–342

Abstract: ... in a receptor complex. 1H n.m.r. has been used to probe the DMSO solution conformation of all seven ... III beta-turn involving the N-terminal residues, but not an incipient 3(10) helix suggested by model ...

Abstract	Substitution of Pro residues with AIB (alpha-aminoisobutyric acid) residues in peptides provides a means of evaluating the presence of cis' proline conformations both in solution and, using bioassay data, in a receptor complex. 1H n.m.r. has been used to probe the DMSO solution conformation of all seven of the possible AIB/Pro isomers of bradykinin. AIB substitution for Pro2 and/or Pro3 appears to stabilize a type III beta-turn involving the N-terminal residues, but not an incipient 3(10) helix suggested by model peptides. These substitutions are correlated with low biological potencies, suggesting that such conformational features may be incompatible with receptor complexation. Alternatively, AIB7 -bradykinin analogs exhibit a variety of long range shift perturbations relative to bradykinin. The data suggests that bradykinin can adopt several folded conformations, including beta-turns involving both Ser6-Pro7-Phe8-Arg9 and Phe5-Ser6-Pro7-Phe8. The relatively high biological activities of the AIB7-BK suggest that the complexed form of the peptide is characterized by a cis' Pro7 conformation.
MeSH term(s)	Amino Acid Sequence ; Aminoisobutyric Acids ; Bradykinin/analogs & derivatives ; Magnetic Resonance Spectroscopy ; Proline ; Protein Conformation ; Structure-Activity Relationship
Chemical Substances	Aminoisobutyric Acids ; Proline (9DLQ4CIU6V) ; Bradykinin (S8TIM42R2W)
Language	English
Publishing date	1982-04
Publishing country	Denmark
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, U.S. Gov't, P.H.S.
ZDB-ID	121895-5
ISSN	0367-8377 ; 0300-9769
ISSN	0367-8377 ; 0300-9769
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Article ; Online: The rise of covalent proteolysis targeting chimeras.

Gabizon, Ronen / London, Nir

Current opinion in chemical biology

2021 Volume 62, Page(s) 24–33

Abstract: Targeted protein degradation offers several advantages over direct inhibition of protein activity and is gaining increasing interest in chemical biology and drug discovery. Proteolysis targeting chimeras (PROTACs) in particular are enjoying widespread ... ...

Abstract	Targeted protein degradation offers several advantages over direct inhibition of protein activity and is gaining increasing interest in chemical biology and drug discovery. Proteolysis targeting chimeras (PROTACs) in particular are enjoying widespread application. However, PROTACs, which recruit an E3 ligase for degradation of a target protein, still suffer from certain challenges. These include a limited selection for E3 ligases on the one hand and the requirement for potent target binding on the other hand. Both issues restrict the target scope available for PROTACs. Degraders that covalently engage the target protein or the E3 ligase can potentially expand the pool of both targets and E3 ligases. Moreover, they may offer additional advantages by improving the kinetics of ternary complex formation or by endowing additional selectivity to the degrader. Here, we review the recent progress in the emerging field of covalent PROTACs.
MeSH term(s)	Acrylamide/chemistry ; Acrylamide/metabolism ; Adenine/analogs & derivatives ; Adenine/chemistry ; Adenine/metabolism ; Animals ; Chimera/metabolism ; Drug Discovery ; Humans ; Ligands ; Molecular Docking Simulation ; Piperidines/chemistry ; Piperidines/metabolism ; Proteasome Endopeptidase Complex/chemistry ; Proteasome Endopeptidase Complex/metabolism ; Protein Binding ; Protein Conformation ; Proteolysis ; Signal Transduction ; Structure-Activity Relationship ; Ubiquitin-Protein Ligases/metabolism ; Ubiquitination
Chemical Substances	Ligands ; Piperidines ; ibrutinib (1X70OSD4VX) ; Acrylamide (20R035KLCI) ; Ubiquitin-Protein Ligases (EC 2.3.2.27) ; Proteasome Endopeptidase Complex (EC 3.4.25.1) ; Adenine (JAC85A2161)
Language	English
Publishing date	2021-02-04
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't ; Review
ZDB-ID	1439176-4
ISSN	1879-0402 ; 1367-5931
ISSN (online)	1879-0402
ISSN	1367-5931
DOI	10.1016/j.cbpa.2020.12.003
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Article ; Online: Higher order aberrations in keratoconus‏.

Erdinest, Nir / London, Naomi / Landau, David / Barbara, Ramez / Barbara, Adel / Naroo, Shehzad A

International ophthalmology

2024 Volume 44, Issue 1, Page(s) 172

Abstract: Introduction: Keratoconus is a progressive disorder of the cornea that causes thinning (Sedaghat et al. in Sci Rep 11(1):11971, 2021), ectasia, and irregular astigmatism, resulting in poor visual acuity that cannot be corrected with standard sphero- ... ...

Abstract	Introduction: Keratoconus is a progressive disorder of the cornea that causes thinning (Sedaghat et al. in Sci Rep 11(1):11971, 2021), ectasia, and irregular astigmatism, resulting in poor visual acuity that cannot be corrected with standard sphero-cylindrical spectacle lenses. One feature distinguishing keratoconic corneas is ocular aberrations, manifesting up to five or six times the amount of higher-order aberrations than a normal, healthy eye. These aberrations can cause visual disturbances even at the very early stages of the disease. Methods: In the past, a diagnosis was derived from clinical symptoms, but technological advances have revealed multiple pre-clinical features, allowing for the differentiation between keratoconic and normal eyes at a much earlier stage. These include anterior and posterior corneal surface elevations, the corneal pachymetry profile, corneal epithelial patterns, wavefront aberration metrics, and corneal biomechanics (Sedaghat et al. in Sci Rep 11(1):11971, 2021).This review discusses the aberrations associated with keratoconus, how to measure them, and treatment methods to minimize their negative influence. Conclusions: Early diagnosis can lead to early treatment and may allow for arresting progression, thereby improving the long-term prognosis. With the acceleration of refractive surgery, it is important to identify patients with keratoconus, as they are usually contraindicated for refractive surgery.
MeSH term(s)	Humans ; Keratoconus/diagnosis ; Keratoconus/etiology ; Keratoconus/therapy ; Corneal Topography/methods ; Cornea ; Astigmatism/diagnosis ; Vision Disorders
Language	English
Publishing date	2024-04-10
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	800087-6
ISSN	1573-2630 ; 0165-5701
ISSN (online)	1573-2630
ISSN	0165-5701
DOI	10.1007/s10792-024-03118-5
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Article ; Online: Hitting KRAS When It's Down.

Gabizon, Ronen / London, Nir

Journal of medicinal chemistry

2020 Volume 63, Issue 13, Page(s) 6677–6678

Abstract: KRAS, one of the most prevalent oncogenes and sought-after anticancer targets, has eluded chemists for decades until an irreversible covalent strategy targeting a specific mutation (G12C) paved the way for the first KRAS inhibitors to reach the clinic. ...

Abstract	KRAS, one of the most prevalent oncogenes and sought-after anticancer targets, has eluded chemists for decades until an irreversible covalent strategy targeting a specific mutation (G12C) paved the way for the first KRAS inhibitors to reach the clinic.
MeSH term(s)	Enzyme Inhibitors/pharmacology ; Humans ; Molecular Targeted Therapy ; Mutation ; Proto-Oncogene Proteins p21(ras)/antagonists & inhibitors ; Proto-Oncogene Proteins p21(ras)/genetics ; Proto-Oncogene Proteins p21(ras)/metabolism
Chemical Substances	Enzyme Inhibitors ; Proto-Oncogene Proteins p21(ras) (EC 3.6.5.2)
Language	English
Publishing date	2020-06-22
Publishing country	United States
Document type	Journal Article
ZDB-ID	218133-2
ISSN	1520-4804 ; 0022-2623
ISSN (online)	1520-4804
ISSN	0022-2623
DOI	10.1021/acs.jmedchem.0c00785
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Article ; Online: A Fast and Clean BTK Inhibitor.

Gabizon, Ronen / London, Nir

Journal of medicinal chemistry

2020 Volume 63, Issue 10, Page(s) 5100–5101

Abstract: Bruton's tyrosine kinase (BTK) is a major drug target for B-cell related malignancies; however, existing BTK inhibitors approved for cancer treatment have significant off-targets that limit their use for autoimmune and inflammatory diseases. Remibrutinib ...

Abstract	Bruton's tyrosine kinase (BTK) is a major drug target for B-cell related malignancies; however, existing BTK inhibitors approved for cancer treatment have significant off-targets that limit their use for autoimmune and inflammatory diseases. Remibrutinib (LOU064) is a novel covalent BTK inhibitor that binds an inactive BTK conformation, which affords it unprecedented selectivity. Its optimization led to rapid BTK engagement in vivo and fast clearance, further limiting systemic exposure. Remibrutinib is currently in phase 2 clinical trials for treatment of chronic urticaria and Sjoegren's syndrome.
MeSH term(s)	Agammaglobulinaemia Tyrosine Kinase/antagonists & inhibitors ; Agammaglobulinaemia Tyrosine Kinase/chemistry ; Agammaglobulinaemia Tyrosine Kinase/metabolism ; B-Lymphocytes/drug effects ; B-Lymphocytes/metabolism ; Clinical Trials, Phase II as Topic/methods ; Humans ; Protein Kinase Inhibitors/administration & dosage ; Protein Kinase Inhibitors/chemistry ; Protein Kinase Inhibitors/metabolism ; Sjogren's Syndrome/drug therapy ; Sjogren's Syndrome/metabolism ; Urticaria/drug therapy ; Urticaria/metabolism
Chemical Substances	Protein Kinase Inhibitors ; Agammaglobulinaemia Tyrosine Kinase (EC 2.7.10.2) ; BTK protein, human (EC 2.7.10.2)
Language	English
Publishing date	2020-05-13
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	218133-2
ISSN	1520-4804 ; 0022-2623
ISSN (online)	1520-4804
ISSN	0022-2623
DOI	10.1021/acs.jmedchem.0c00597
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Article ; Online: Comparison Of Blue-Light Autofluorescence and Ultrawidefield Green-Light Autofluorescence for Assessing Geographic Atrophy.

Abbasgholizadeh, Rouzbeh / Habibi, Abbas / Emamverdi, Mehdi / Ashrafkhorasani, Maryam / London, Nikolas / Sinai, Michael J / Sinai, Erin C / Sadda, Srinivas R

Ophthalmology. Retina

2024

Abstract: Purpose: The goal of this study was to evaluate and compare the inter-modality and inter-reader agreement of manual and semiautomated GA (Geographic Atrophy) area measurements in eyes with GA due to age-related macular degeneration (AMD) using ... ...

Abstract	Purpose: The goal of this study was to evaluate and compare the inter-modality and inter-reader agreement of manual and semiautomated GA (Geographic Atrophy) area measurements in eyes with GA due to age-related macular degeneration (AMD) using conventional blue and ultrawidefield (UWF) green light fundus autofluorescence (FAF) systems. Methods: FAF images of eyes with GA were obtained during a single visit using both the Spectralis HRA+OCT2 device and the Optos California device. Images were exported for masked analysis by two independent masked graders. The area of the GA lesion(s) was segmented and quantified (mm Results: 72 eyes of 50 patients were included in this study. There was nearly perfect agreement between graders for the measurement of GA area for all three modalities (Intraclass Correlation coefficient = 0.996 for manual Optos Advance, 0.996 for manual Heidelberg HEYEX, 0.995 for Heidelberg Region Finder). The measurement of GA area was strongly correlated between modalities, with Spearman correlation coefficients of 0.985 (p < 0.001) between manual Heidelberg and manual Optos, 0.991 (p < 0.001) for Region Finder versus manual Heidelberg, and 0.985 (p < 0.001) for Region Finder versus manual Optos. The absolute mean area differences between the Heidelberg manual vs Region Finder, manual Optos vs Region Finder, and manual Optos vs manual Heidelberg were 1.61 mm Conclusions: We observed excellent inter-reader agreement for measurement of GA using either 30-degree blue FAF or UWF green FAF, establishing the reliability of UWF imaging for macular GA assessment. While the absolute measurements between devices were strongly correlated, they differed significantly, highlighting the importance of using the same device for a given patient for the duration of a study.
Language	English
Publishing date	2024-04-24
Publishing country	United States
Document type	Journal Article
ISSN	2468-6530
ISSN (online)	2468-6530
DOI	10.1016/j.oret.2024.04.017
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