Fragment merging using a graph database samples different catalogue space than similarity search by Wills, S, Sanchez-Garcia, R, Dudgeon, T, Roughley, SD, Merritt, A, Hubbard, RE, Davidson, J, Von Delft, F, Deane, CM

Subjects: “…Molecules…”

Locking high energy 1D chain of dichloromethane molecules containing abnormally short Cl⋯Cl contacts of 2.524 Å inside organic crystals by Huo, Yan-Ping, Zhang, Kun, Zhou, Feng, Fu, Haoliang, Ong, Wei Qiang, Ye, Ruijuan, Yuan, Weixing, Lu, Yu-Jing, Su, Haibin, Zeng, Huaqiang

“…1D helical channels can be created by “sticky” end-mediated formation of 1D helical stacks composed of short cavity-containing helices and are able to host 1D chains of dichloromethane molecules containing extraordinarily short intermolecular Cl⋯Cl contacts of 2.524 Å in length that computationally destabilize the host–guest complex by 14.94 kcal mol^−1.…”
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From single-molecule magnetism to long-range ferromagnetism in Hpyr[Fe(17)O(16)(OH)(12)(py)(12)Br(4)]Br(4) by Vecchini, C, Ryan, D, Cranswick, L, Evangelisti, M, Kockelmann, W, Radaelli, P, Candini, A, Affronte, M, Gass, I, Brechin, E, Moze, O

Binding strength and dynamics of invariant natural killer cell T cell receptor/CD1d-glycosphingolipid interaction on living cells by single molecule force spectroscopy. by Bozna, B, Polzella, P, Rankl, C, Zhu, R, Salio, M, Shepherd, D, Duman, M, Cerundolo, V, Hinterdorfer, P

“…Invariant natural killer T (iNKT) cells are a population of T lymphocytes that play an important role in regulating immunity to infection and tumors by recognizing endogenous and exogenous CD1d-bound lipid molecules. Using soluble iNKT T cell receptor (TCR) molecules, we applied single molecule force spectroscopy for the investigation of the iNKT TCR affinity for human CD1d molecules loaded with glycolipids differing in the length of the phytosphingosine chain using either recombinant CD1d molecules or lipid-pulsed THP1 cells. …”

Increased expression of phosphorrylated NBS1, a key molecule of the DNA damage response machinery, is an adverse prognostic factor in patients with de novo myelodysplastic syndromes by Kefala, M, Papageorgiou, S, Kontos, C, Economopoulou, P, Tsanas, A, Panayiotides, I, Gorgoulis, V, Patsouris, E, Foukas, P

ANION RECOGNITION BY REDOX-RESPONSIVE DITOPIC BIS-COBALTOCENIUM RECEPTOR MOLECULES INCLUDING A NOVEL CALIX[4]ARENE DERIVATIVE THAT BINDS A DICARBOXYLATE DIANION by Beer, P, Hesek, D, Kingston, J, Smith, D, Stokes, S, Drew, M

“…A series of novel ditopic bis-cobaltocenium receptor molecules containing alkyl, aryl, and calix[4]arene spacers have been synthesized via the reaction of the new synthon 1-(ethylcarboxy)-1′-(chlorocarbonyl)cobaltocenium chloride (3) or 1-(chlorocarbonyl)cobaltocenium chloride (9) with the appropriate diamine. …”

The human major histocompatibility complex class Ib molecule HLA-E binds signal sequence-derived peptides with primary anchor residues at positions 2 and 9. by Braud, V, Jones, E, McMichael, A

“…Qa-1 is able to bind a peptide derived from the leader sequence of H-2 D and H-2 L molecules. We developed a peptide binding assay in vitro to compare the binding specificity of HLA-E with the mouse MHC class Ib molecule Qa-1. …”

Tumor necrosis factor alpha-induced eosinophil accumulation in rat skin is dependent on alpha4 integrin/vascular cell adhesion molecule-1 adhesion pathways. by Sanz, M, Hartnell, A, Chisholm, P, Williams, C, Davies, D, Weg, V, Feldmann, M, Bolanowski, M, Lobb, R, Nourshargh, S

“…In the present study, we have characterized the ability of TNFalpha in inducing eosinophil accumulation in rat skin and have shown the inhibitory effects of anti-alpha4 integrin and anti-vascular cell adhesion molecule-1 (VCAM-1) antibodies on this response. The intradermal injection of recombinant human TNFalpha induced a slowly developing, dose-dependent accumulation of 111In-eosinophils in rat skin that was maximal at the dose of 10(-11) mol/site. …”

Applications of the channel flow cell for UV-visible spectroelectrochemical studies .3. Do radical cations and anions have similar diffusion coefficients to their neutral parent molecules? by Wang, R, Tam, K, Compton, R

“…It is suggested that, for species such as these, the interaction between the radical ion species and the solvent molecules resembles that of the uncharged parent molecule resulting in a diffusion rate very close to that of the latter. © 1997 Elsevier Science S.A.…”

Systemic endothelial activation occurs in both mild and severe malaria. Correlating dermal microvascular endothelial cell phenotype and soluble cell adhesion molecules with disease severity. by Turner, G, Ly, VC, Nguyen, T, Tran, T, Nguyen, H, Bethell, D, Wyllie, S, Louwrier, K, Fox, S, Gatter, K, Day, N, Tran, T, White, N, Berendt, A

“…To study endothelial activation directly during malaria and sepsis in vivo, the expression of cell adhesion molecules on dermal microvascular endothelium was examined in skin biopsies and correlated with plasma levels of soluble (circulating) ICAM-1, E-selectin, and VCAM-1 and the cytokine tumor necrosis factor (TNF)-alpha. …”

Targeted cancer therapeutics with multiple modes of action: small molecule hormone-like agents resembling the naturally-occurring anti-cancer metabolite 2-methoxyoest-radiol by Potter, B, Shen, Y, Upadhyayula, R, Cevallos, S, Messick, R, Hsia, T, Leese, M, Jewett, D, Ferrer-Torres, D, Roth, T, Dohle, W, Barald, K

Control of memory CD4 T cell activation: MHC class II molecules on APCs and CD4 ligation inhibit memory but not naive CD4 T cells. by Farber, D, Luqman, M, Acuto, O, Bottomly, K

“…We show here that activation of memory CD4 T cells (CD45RBlo subset), but not naive CD4 T cells (CD45RBhi subset), is inhibited by MHC class II molecules on antigen-presenting cells and by CD4 ligation. …”

Structural isomers and low-lying electronic states of gas-phase M+(N2O)n (M = Co, Rh, Ir) ion–molecule complexes by Cunningham, E, Gentleman, A, Beardsmore, P, Mackenzie, S

The effect of atorvastatin therapy on tumour necrosis factor-α and vascular adhesion molecules in patients with type 2 diabetes mellitus with no prior history of coronary heart disease by Soedamah-Muthu, S, Charlton-Menys, V, Bao, W, Schalkwijk, C, Da Stehouwer, C, Colhoun, H, Betteridge, D, Durrington, P, Hitman, G, Neil, H, Livingstone, S, Fuller, J, Demicco, D, Preston, G

“…We examined the effect of atorvastatin (and placebo) on tumour necrosis factor (TNF)α, soluble vascular cell adhesion molecule-1 (sVCAM-1) and soluble intercellular cell adhesion molecule-1 (sICAM-1) in patients with type 2 diabetes without prior cardiovascular disease (CVD) and investigated whether adhesion molecules were associated with incident CVD. …”

Binding of Plasmodium falciparum-infected erythrocytes to soluble platelet endothelial cell adhesion molecule-1 (PECAM-1/CD31): frequent recognition by clinical isolates. by Heddini, A, Chen, Q, Obiero, J, Kai, O, Fernandez, V, Marsh, K, Muller, W, Wahlgren, M

“…Platelet-endothelial cell adhesion molecule-1 or CD31 (PECAM-1/CD31) is a receptor recognized by Plasmodium falciparum-parasitized erythrocytes (pRBCs). …”

The lymphocyte function-associated antigen 1 I domain is a transient binding module for intercellular adhesion molecule (ICAM)-1 and ICAM-3 in hydrodynamic flow. by Knorr, R, Dustin, M

“…The I domain of lymphocyte function-associated antigen (LFA)-1 contains an intercellular adhesion molecule (ICAM)-1 and ICAM-3 binding site, but the relationship of this site to regulated adhesion is unknown. …”

MULTI REDOX-ACTIVE MACROCYCLIC HOST MOLECULES CONTAINING MULTIPLE BENZO CROWN-ETHER AND FERROCENYL MOIETIES THAT BIND BIPYRIDINIUM DICATIONS - SYNTHESES, COORDINATION AND ELECTROCHEMICAL PROPERTIES by Beer, P, Tite, E, Ibbotson, A

“…The design, syntheses, co-ordination and electrochemical properties of novel multisite host molecules containing multiple benzo crown ether and ferrocenyl redox centres are described. …”

Regioselective synthesis of 2-(bromomethyl)-5-aryl-thiophene derivatives via palladium (0) catalyzed suzuki cross-coupling reactions: as antithrombotic and haemolytically active molecules by Rizwan, Komal, Zubair, Muhammad, Rasool, Nasir, Ali, Shaukat, Zahoor, Ameer Fawad, Rana, Usman Ali, Shahid, Muhammad, Zia-Ul-Haq, Muhammad, Jaafar, Hawa Z. E.

Expressin of Interleukin 4, Interleukin 4 Receptor and IL-4 Receptor Related GP200-MR6 Molecule in Pterygium and Normal Bulbar Conjunctiva Tissue by Go, Eng Soon

“…Fifty-one pterygium and forty-one superior bulbar conjunctiva tissues from patients with pterygium, along with fourteen conjunctiva samples from pterygium-free subjects are subjected to immunohistochemical analysis to detennined the expression of IL-4, IL-4 receptor and IL-4 receptor associated gp200-MR6 molecule.…”
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Tracking airborne molecules from afar : three-dimensional metal-organic framework-surface-enhanced Raman scattering platform for stand-off and real-time atmospheric monitoring by Phan-Quang, Gia Chuong, Yang, Ningchen, Lee, Hiang Kwee, Sim, Howard Yi Fan, Koh, Charlynn Sher Lin, Kao, Ya-Chuan, Wong, Zhao Cai, Tan, Eddie Khay Ming, Miao, Yue-E, Fan, Wei, Liu, Tianxi, Phang, In Yee, Ling, Xing Yi

“…However, it is currently restricted to the detection of pure solids and liquids and not widely applicable for dispersed molecules in air. Herein, we realize real-time stand-off SERS spectroscopy for remote and multiplex detection of atmospheric airborne species by integrating a long-range optic system with a 3D analyte-sorbing metal–organic framework (MOF)-integrated SERS platform. …”
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