bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of β‐(1 → 6)‐Branched (1 → 3)‐Glucononaoside with Alternate β‐and α‐Bonds in the Backbone
Authors: Wu Zi‐Cheng , Ning Jun , Kong Fan‐Zuo 
Published: September 2010

AbstractLauryl glycoside of β‐D‐Gicp‐(1 → 3)‐[β‐D‐Glcp‐(1 → 6)‐] a‐D‐Glcp‐(1 → 3)‐β‐D‐Glcp‐(1 → 3)‐[β‐D‐Glcp‐(1 → 6)‐] a‐D‐Glcp‐(1 → 3)‐β‐D‐Glcp‐(1 → 3)‐[β‐D‐Glcp‐(1 → 6)‐]β‐D‐Glcp was synthesized through 3 + 3 + 3 strategy. 3‐O‐Allyl‐2, 4, 6‐tri‐O‐benzoyl‐β‐D‐glucopyranosyl‐(1 → 3)‐[2, 3, 4, 6‐tetra‐O‐benzoyl‐β‐D‐glucopyranosyl‐(1 → 6)‐] 1, 2‐O‐isopropylidene‐a‐D‐glucofuranose was used as the key intermediate which was converted to the corresponding trisaccharide donor and acceptor readily.
Three Stilbene Tetramers from the Roots of Caragana sinica
Authors: Ma Da‐You , Luo Hong‐Feng , Hu Chang‐Qi 
Published: September 2010

AbstractThree stilbene tetramen, carasinols A‐C (1–3), along with three known substances, leachianol C, cararosinol A and stenophyllol B, were isolated from the roots of Caragana sinica. Their structures were elucidated by spectroscopy. It was found that compounds isolated except for stenophyllol B stimulated the proliferation of cultured osteoblasts.
Novel and Convenient Approach to Synthesis of AZT/d4T H‐phosphonates
Authors: Lin Chang‐Xue , Fu Hua , Tu Guang‐Zhong , Zhao Yu‐Fen 
Published: September 2010

AbstractA convenient, efficient and general method has been developed for synthesis of H‐phosphonate mono and diesters of AZT and d4T through one‐pot reaction of phosphonic acid with AZT or d4T and different alcohols using pivaloyl chloride as condensing agent under mild conditions.
Synthesis of (2R,3aR,8aR)‐6‐Chloro‐3a‐hydroxy‐l,2,3,3a,8,8a‐hexahydropyrrolo[2,3‐b]indole‐2‐carboxylic Acid Methyl Ester by Reductive Cyclization
Authors: Hong Wen‐Xu , Yao Zhujun 
Published: September 2010

AbstractA synthesis of (2R,3aR,8aR)‐6‐chloro‐3a‐hydroxy‐1,2,3a8,8a‐hexahydropyrrolo[2,3‐b]indole‐2‐carboxylic acid methyl ester (1) was achieved. An aldol reaction with Garner aldehyde, a hydroxyl introduction by Davis reagent, and a reductive intramolecular ring‐closure reaction were served as the key steps. This piece of work provides a new way to synthesize the analogues of hexahydropyrrolo[2,3‐b]indole, starting from readily available chemical substrates and inexpensive reagents.
First Synthesis of (+)‐2,14‐Deoxyalatol from α‐Santonin
Authors: Xia Wu‐Jiong , Sun Liang‐Dong , Shi Lei , Zhang Shu‐Yu , Tu Yong‐Qiang 
Published: September 2010

AbstractA novel and general approach for synthesis of the multi‐oxygenated dihydrofuran sesquiterpenes has been developed starting from santonin. The key steps involve: the strategic acid‐catalyzed double‐bond shifting affording 4, the novel base‐promoted epoxide rearrangement of 5 generating two key functionals (the C5‐OH and the Δ7,11 double bond), and the stereoselective cyclization of tetrahydrofuran ring without pre‐controlling the stereochemistry of C‐7. As an example of this approach, synthesis of (+)‐2,14‐deoxyalatol was described in detail.
Study on the Radius of an Electrical Spherical Micelle: Functional Theoretical Approach
Authors: Wang Zheng‐Wu , Huang Dong‐Yang , Yi Xi‐Zhang , Li Gan‐Zuo 
Published: September 2010

AbstractFor the purpose of eliminating restriction, the Poisson‐Boltzmann (PB) equation, which represents the potential of the electrical double layer of spherical micelles, can be solved analytically only under the lower potential condition, a kind of iterative method in functional analysis theory has been used. The radius of the spherical particle can be obtained from the diagram of the second iterative solution of the potential versus the distance from the center of the particle. The influences of the concentration of the ions, the charge number of ions, the aggregation number of the particle, the dielectric constant of solvent and the temperature of system on the radius also have been studied.
Biomimetic synthesis of CdSe quantum dots through emulsion liquid membrane system of gas‐liquid transport
Authors: Liu Lu , Wu Qing‐Sheng , Ding Ya‐Ping , Liu Hua‐Jie , Zhang Bao‐Quan 
Published: September 2010

AbstractThe cadmium selenide quantum dots (QD) have been synthesized by template‐control in an emulsion liquid membrane system. The system consisted of kerosene as solvent, L152 (dialkylene succinimide) as surfactant, N7301 (trialiphatic amine, Ra, R=C8‐C10) as carrier, 0.1 mol/L CdCl2 solution as internal‐aqueous phase and H2Se gas as external phase. Additive organic template agent in internal‐aqueous phase was necessary to fom CdSe QD. The influence of the nature of template and its concentration on sizes of the formed CdSe QD has also been studied. Transmission electron microscopy showed that the sizes of the products could be controlled down to 3‐4 nm. X‐ray diffraction analysis revealed that the crystals had cubic structure. The formation process and the optical properties of CdSe QD have also been presented.
Catalytic Conversion of 2‐Naphthol to 2‐Hydroxy‐1,4=naphthoquinone Under Mild Conditions
Authors: Yan Yan , Guo Hong‐Wei , Jian Wen‐Ping , Yang Ke‐Er , Tong Shan‐Ling , Fang Chi‐Guang , Li Qing , Chang Xin 
Published: September 2010

Abstract2‐Hydroxy‐1.4‐naphthaquinone (HNQ) was selectively synthesized from catalytic oxidation of 2‐naphthol by molecular oxygen over tetra(4‐methoxyl‐phenyl)porphyrinate iron(III) chloride (TMOPPFeCl) catalyst in an alkali methanol solution under mild conditions. The influences of solvents, temperature, time, as well as amounts of catalysts and alkali were studied. The quantitative data show that 32.9% of 2‐naphthol (0.093 mol/dm3) was catalytically converted to HNQ with the selectivity of 100% at 323 K for 9 h over TMOPPFeCl catalyst (2.54→10−4 mol/dm3) in alkali media (30 mL of methanol containing 2.5 mol/dm3 of NaOH) by flowing molecular oxygen (flowing rate of 45 mL/min).
Differential pulse anodic stripping voltammetric determination of lead with heparin modified electrode
Authors: Li Nian‐Bing , Duan Jian‐Ping , Chen Guo‐Nan 
Published: September 2010

AbstractA novel differential pulse anodic stripping voltammetry for the determination of trace amounts of lead, using a biomacromolecule heparin drop‐coated modified glassy carbon electrode, has been described. Pb2‐ was deposited on the surface of a heparin‐modified electrode at ‐1.0 V (vs. SCE) via forming Pb2‐heparin and subsequent reduction at the electrode. In the following step, Pb‐heparin was oxidized, and voltammograms were recorded by scanning the potential in a positive direction. Conditions were optimized with respect to the pH of the medium, the mass of drop‐coated heparin, accumulation potential and accumulation time. The peak current was proportional to the Pb2‐ concentration in the range of 2.0X 10−‐9 to 7.0X 10−‐7 mol/L. The detection limit was 3.0X 10−‐10 mol/L. The relative standard deviation was 4.83% for 1.0X 10−‐8 mol/L Pb2‐ (n = 10). The developed method has been applied to the determination of Pb2‐ in water samples with satisfactory results.
A relative study on two‐photon absorption properties of C60 and C70
Authors: Zhou Xin , Ren Ai‐Min , Feng Ji‐Kang , Liu Xiao‐Juan 
Published: September 2010

AbstractWe have theoretically investigated the one‐ and two‐photon absorption properties of C60 and C70 using the ZINDO method. From the results it is suggested that the one‐photon absorption spectra are in agreement with the experimental observations. It is found that the maximum TPA cross section of C70 is more than twice that of C60 which is consistent with the experimental results. A notable point is that the TPA process of C60 is different from that of C70 as well as other ordinary conjugated molecules.
A novel silver(I) s̀‐complex supramolecular polymer: [Ag2(o‐HOPhCO2)2]n
Authors: Jian Fang‐Fang , Wang Qing‐Xiang , Zhao Pu‐Su , Jiao Kui 
Published: September 2010

AbstractThe hydrothermal reactions of sodium o‐hydroxybenzoate with AgNO3 yield a novel stable Ag(I) s̀‐complex supramolecular polymer, [Ag2(o‐HOPhCO2)2]n. The structure of [Ag2(o‐HOPhCO2)2] was solved by single crystal X‐ray diffraction analysis. It is monoclinic with space group P2Jc and unit cell parameters a=0.7394(2) nm, b= 0.8822(2) nm, c=1.0662(2) nm, β= 107.66(3)°, Z=4. The silver(I) atom is two‐coordinated by two carboxylic oxygen atoms of two o‐hydroxybenzoate ligands, and meanwhile, forms supramolecular interaction with one carbon atom of phenyl‐ring in the third o‐hydroxybenzoate group. The a‐form Ag…C supramolecular bond bridges [Ag2(o‐HOPhCO2)2] units into an infinite 2D layered polymer [Ag2(o‐HOPhCO2)2]n. The coordination sphere of the silver atom is best described as a distorted T‐shaped geometry.
Kinetic studies on the reaction of sodium hexa‐cyanoferrate(II) complex with peroxydisulfate anion
Authors: Meng Xiang‐Li , Yuan Cai‐Xia , Zhou Qing‐Hua , Li Miao‐Yu , Yang Pin 
Published: September 2010

AbstractThe oxidation of Na4Fe(CN)6 complex by S2O anion was found to follow an outer‐sphere electron transfer mechanism. We firstly carried out the reaction at pH=1. The specific rate constants of the reaction, kox, are (8.1±0.07)×10−2 and (4.3±0.1)×10−2 mol−1·L·s−1 at μ=1.0 mol·L−1 NaClO4, T=298 K for pH=1 (0.1 mol·L−1 HCl04) and 8, respectively. The activation parameters, obtained by measuring the rate constants of oxidation 283–303 K, were ΔH≠=(69.0±5.6) kJ·mol−1, ΔS≠=(−0.34±0.041)×102 J·mol−1·K−1 at pH=l and ΔH≠=(41.3±5.5) kJ·mol−1, ΔS≠=(−1.27±0.33)×102 J·mol−1·K−1 at pH=8, respectively. The cyclic voltammetry of Fe(CN) shows that the oxidation is a one‐electron reversible redox process with E1/2 values of 0.55 and 0.46 V vs. normal hydrogen electrode at μ=1.0 mol·L−1 LiClO4, for pH=1 and pH=8 (Tris). respectively. The kinetic results were discussed on the basis of Marcus theory.
Cochinchin from Dracaena cochinchinensis
Authors: He Lan , Wang Zhu‐Hong , Liu Xue‐Hui , Fang De‐Cai , Li Hua‐Min 
Published: September 2010

AbstractA new compound, Cochinchin (1), together with 7,4′‐dihydroxyflavone (2), 7‐hydroxy‐4′‐methoxyflavane (3). 7‐hydroxy‐3‐(4‐hydroxybenzyl)chroman (4), 4′‐hydroxy‐2,4‐dimethoxydihydrochalcone (5) and 4′‐hydroxy‐2,4,6‐trimethoxydihydrochalcone (6) was isolated from the resin (trivial name, “dragon's blood”) of Dracaena cochinchinensis (Lour.) S. C. Chen. The structure of 1 was elucidated on the basis of spectroscopic data as (2,3‐trans)‐6‐allyl‐2‐(3,5‐dimethoxyphenyl)‐3‐(4‐hydroxyphenyl)‐2,3‐dihydrobenzo[1,4]dioxin which is a natural product possessing a new framework.
Elucidation of O‐phosphoryl and N‐phosphoryl amino acids by electrospray ionization tandem mass spectrometry
Authors: Zhang Jian‐Chen , Cao Shu‐Xia , Xu Jun , Liao Xin‐Cheng , Zhao Yu‐Fen 
Published: September 2010

AbstractMass spectroscopic characteristics of phosphoryl amino acids were studied in detail by positive and negative electrospray ionization mass spectrometry (ESI‐MS) in conjunction with tandem mass spectrometry (MS/MS). Besides N‐diisopropyloxyphosphoryl amino acids (N‐DIPP‐AA), O‐phospho‐ and O‐diisopropyloxyphosphoryl amino acids (O‐DIPP‐AA) were studied and compared to N‐DIPP‐AA. The fragmentation pathways of [M+H]+, [M+Na]+ and [M−H]− ions of phosphoryl amino acids were summarized. In addition to several similar patterns. each of them showed its characteristic fragmention.
Synthesis of 5,6‐Dihydro‐OSW‐1 and its antitumor activities
Authors: Deng Le‐Hua , Wu Hao , Yu Biao , Jiang Man‐Rong , Wu Jia‐Rui 
Published: September 2010

Abstract5,6‐Dihydro‐OSW‐1 (1) was synthesized following our previous procedure for the total synthesis of OSW‐1. This compound demonstrated slightly stronger potency than that of OSW‐1 against the growth of cancer cells.
Reaction of ketene dithioacetals with pyrazolylcarbohydrazide: Synthesis and biological activities of ethyl 5‐amino‐1–(5′‐methyl‐1′‐t‐butyl‐4′‐pyrazolyl)carbonyl‐3‐methylthio‐1 H‐pyrazole‐4‐carboxylate
Authors: Li Ming , Wen Li‐Rong , Fu Wei‐Jun , Zhao Gui‐Long , Hu Fang‐Zhong , Yang Hua‐Zheng 
Published: September 2010

AbstractThe title compound, C16H23N5O3S, ethyl 5‐amino‐l‐(5′‐methyl‐l'‐t‐butyl‐4′‐pyrazolyl)carbonyl‐3‐methylthio 1H‐pyrazole‐4‐carboxylate (5) has been synthesized by the treatment of ethyl 2‐cyano‐3,3‐dimethylthioacrylate with 1 ‐t‐butyl‐5‐methyl‐4‐hydrazinocarbonylpyrazole (4) in refluxed ethanol. The possible mechanism of the above reaction was also discussed. The results of biological test show that the title compound has fungicidal and plant growth regulation activities.
Assembly synthesis of sheet‐like calcite array and stable‐vaterite by supported liquid membrane
Authors: Sun Dong‐Mei , Wu Qing‐Sheng 
Published: September 2010

AbstractSheet‐like calcite array and stable vaterite were synthesized by bio‐mimetic supported liquid membrane system under different reaction conditions. Both of the FTIR spectra of products showed narrower peak at 1418 cm−1 than that of bulk CaCO3, and that of vaterite has a split in this peak.
Thermokinetics on the reaction of formation of the ternary complex Nd[(C5H8NS2)3(C12H8N2)]
Authors: Fan Xue‐Zhong , Meng Xiang‐Xin , Chen San‐Ping , Jiao Bao‐Juan , Ren Yi‐Xia , Gao Sheng‐Li , Shi Qi‐Zhen 
Published: September 2010

AbstractThe title ternary complex Nd[(C5H8NS2)3(C12H8N2)] has been synthesized in absolute ethanol by the reaction of NdCl3·3.74H2O with ammonium pyrrolidmyldifhiocaboxylate (APDC) and 1,10‐phenanthroline (phen·H2O) at air atmosphere without any cautions against moisture. The bonding characteristics of the complex were characterized by IR, showing that Nd3+ is bonded with sulfur atom in the APDC and coordinated with nitrogen atom in the phen. TG‐DTG investigation indicates that the title complex was decomposed into Nd2S3 and deposited carbon in one step where Nd2S3 predominated in the final products. The enthalpy change of formation of the reaction on the title complex in liquid‐phase has been determined by a microcalorimeter. Thermodynamic parameters (the activation enthalpy, the activation entropy and the activation free energy) and kinetics parameters (the rate constant, the apparent activation energy, the pre‐exponential constant and the reaction order) of the title reaction have been calculated. The enthalpy change of the soLid‐phase reaction has been obtained by a thermochemistry cycle.
A novel photochemical reaction of 4‐bromo‐3‐methyl‐1‐phenyl‐4,5‐dihydro‐pyrazol‐5‐one
Authors: Xiao‐Liu L. I. , Song Zhi‐Yi , Meng Ji‐Ben 
Published: September 2010

AbstractUV‐Irradiation of 4‐bromo‐3‐methyl‐l‐phenyl‐4,5‐dihydro‐pyrazol‐5‐one (1) in the presence of various aromatic hydrocarbons gave different types of photoproducts depending on the nature of the hydrocarbons via an electron‐transfer mechanism. In the presence of naphthalene or phenanthrene a photochemical homocoupling reaction of 1 occurred to form 2 or 2 and 3, respectively.
Thermokinetic study on the reversible competitive inhibition of bovine liver arginase
Authors: Xie Xiu‐Yin , Wang Cun‐Xin , Wang Zhi‐Yong 
Published: September 2010

AbstractA new thermokinetic reduced extent method for studying of the reversible Competitive inhibition of single substrate enzyme‐catalyzed reactions was proposed in this paper. The reaction that arginase‐catalyzed hydrolysis of L‐arginine to L‐ornithine and urea and the inhibition of this reaction by the product, L‐ornithine, and exogenous L‐lysine were studied at 37 °C in 40 mmol−L−1 sodium barbiturate‐HC1 buffer solution (pH=9.4). Michealis constant Km for arginine and maximum velocity Vm of the reaction were determined to be 5.14 mmol.L−1 and 1.13X 10−‐2 mmol‐L−1.s‐1, respectively. The product inhibition constant Kp and inhibitory constant K1 of L‐lysine were determined to be 1.18 and 5.6 mmol.L−1, respectively. All the results have better repeatability and self‐consistency and are in agreement with literature values. This new method using more direct thermal information from the process would give more reliable kinetic information than the traditional initial rate method.
Reaction of molybdenum hexa‐carbonyl with mercapto‐pyridine (PySH) or mercapto‐pyridine oxide (PyS→O) and crystal structure of [Et4N][Mo2(PyS)3(CO)5]
Authors: Zhuang Bo‐Tao , Yu Pei‐Hua , Huang Liang‐Ren , He Ling‐Jie , Zhou Zhang‐Feng , Wu Ke‐Chen 
Published: September 2010

AbstractMixed‐valence dinuclear molybdenum complex [Et4N][ Mo2(PyS)3(CO)5] (1) (PyS=C5H4NS) has been synthesized and characterized by crystallography. 1 crystallizes in monoclinic system with space group P21/c with a= 1.5769(11) nm, b= 1.3144(5) nm, c= 1.6935(10) nm; β= 111.20(4)o; V=3.2724 nm3; Z=4, Dc=l.61 g/cm3, μ= 9.7 cm−' and F(000)=1600. The final R=0.054 and wR=0.073, for 1811 observed reflection with I >3@I). In compound 1, one chelating PyS ligand and two bridging PyS ligands are 3‐electron and 5‐electron donors, respectively, and two molybdenum atoms are located in different coordination environments resulting in mixed‐valence state. The reaction mechanism of Mo(CO)6 with PySH and PyS→O (C5H5SN→O) was investigated and two reaction pathways were proposed.
Formation of nanographite using GaPO4‐LTA as template
Authors: Xi Chun‐Yu , Li Guo‐Dong , Zhao Xu , Tian Ye , Zhang Yu , Chen Jie‐Sheng 
Published: September 2010

AbstractAn attempt was made to prepare nanographite with uniform size by pyrolysis of 4‐methyl pyridine (MPy), which is the structure‐directing agent for the formation of GaPO4‐LTA single crystals, in the GaPO4‐LTA framework at 760°C. The as‐prepared nanographite has been examined by Raman spectroscopy, transmission electron microscopy (TEM), electron spin resonance (ESR) and magnetization characterizations. The TEM image shows that the size of individual nanographite particles is about 7 nm, and it is proved that there are spins of sp2‐type (π‐type) radical electrons localized on the zigzag edge sites of the nanographite. The magnetic susceptibility of the nanographite shows crossover from a high‐temperature diamagnetic to a low‐temperature paramagnetic behavior, in good agreement with the theoretical expectation.
Molecular predictors of outcome in a phase 3 study of gemcitabine and erlotinib therapy in patients with advanced pancreatic cancer
Authors: da Cunha Santos Gilda , Dhani Neesha , Tu Dongsheng , Chin Kayu , Ludkovski Olga , Kamel‐Reid Suzanne , Squire Jeremy , Parulekar Wendy , Moore Malcolm J. , Tsao Ming Sound 
Published: September 2010

AbstractBACKGROUND:National Cancer Institute of Canada Clinical Trials Group PA.3 (NCIC CTG PA.3) was a phase 3 study (n = 569) that demonstrated benefits for overall survival and progression‐free survival with the addition of the epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) erlotinib to gemcitabine in patients with advanced pancreatic carcinoma (APC). Mutation status of the v‐Ki‐ras2 Kirsten rat sarcoma viral oncogene homolog (KRAS) and EGFR gene copy number (GCN) were evaluated as predictive markers in 26% of patients who had tumor samples available for analysis.METHODS:KRAS mutation status was evaluated by direct sequencing of exon 2, and EGFR GCN was determined by fluorescence in situ hybridization (FISH) analysis. The results were correlated with survival, which was the primary endpoint of the trial.RESULTS:KRAS analysis was successful in 117 patients, and EGFR FISH analysis was successful in 107 patients. KRAS mutations were identified in 92 patients (78.6%), and EGFR amplification or high polysomy (FISH‐positive results) was identified in 50 patients (46.7%). The hazard ratio of death between gemcitabine/erlotinib and gemcitabine/placebo was 0.66 (95% confidence interval [CI], 0.28‐1.57) for patients with wild‐type KRAS and 1.07 (95% CI, 0.68‐1.66) for patients with mutant KRAS (P value for interaction = .38), and the hazard ratio was 0.6 (95% CI, 0.34‐1.07) for FISH‐negative patients and 0.90 (95% CI, 0.49‐1.65) for FISH‐positive patients (P value for interaction = .32).CONCLUSIONS:In a molecular subset analysis of patients from NCIC CTG PA.3, EGFR GCN and KRAS mutation status were not identified as markers predictive of a survival benefit from the combination of erlotinib with gemcitabine for the first‐line treatment of APC. Cancer 2010. © 2010 American Cancer Society.
First‐line chemotherapy with capecitabine and temozolomide in patients with metastatic pancreatic endocrine carcinomas
Authors: Strosberg Jonathan R. , Fine Robert L. , Choi Junsung , Nasir Aejaz , Coppola Domenico , Chen Dung‐Tsa , Helm James , Kvols Larry 
Published: September 2010

AbstractBACKGROUND.Temozolomide is an active agent in metastatic pancreatic endocrine carcinomas. In vitro data indicate that the combination of capecitabine and temozolomide is synergistic for induction of apoptosis in neuroendocrine tumor cell lines. The authors retrospectively evaluated the efficacy of capecitabine and temozolomide in 30 patients with metastatic pancreatic endocrine carcinomas to assess response rate, progression free survival (PFS), and overall survival (OS).METHODS.Patients with metastatic, well, or moderately differentiated pancreatic endocrine carcinomas who had not received prior systemic chemotherapy were treated with capecitabine (750 mg/m2 twice daily, days 1‐14) and temozolomide (200 mg/m2 once daily, days 10‐14) every 28 days.RESULTS.Among 30 patients treated, 21 (70%) patients achieved an objective radiographic response. Median progression‐free survival was 18 months. The rate of survival at two years was 92%. Only 4 patients (12%) experienced grade 3 or 4 adverse events.CONCLUSIONS.The combination of capecitabine and temozolomide is associated with an exceptionally high and durable response rate in metastatic endocrine carcinomas of the pancreas. Clinical endpoints, including response rate, survival, and toxicity, are superior to those observed with streptozocin‐based regimens Cancer 2011. © 2010 American Cancer Society.
Optimizing communication for Charm++ applications by reducing network contention
Authors: Bhatelé Abhinav , Bohm Eric , Kalé Laxmikant V. 
Published: September 2010

AbstractOptimal network performance is critical for efficient parallel scaling of communication‐bound applications on large machines. No‐load latencies do not increase significantly with the number of hops traveled when wormhole routing is deployed. Yet, we and others have recently shown that in the presence of contention, message latencies can grow substantially large. Hence, task mapping strategies should take the topology of the machine into account on large machines. In this paper, we present topology aware mapping as a technique to optimize communication on three‐dimensional mesh interconnects and hence improve the performance. Our methodology is facilitated by the idea of object‐based decomposition used in Charm++ which separates the processes of decomposition from mapping of computation to processors and allows a more flexible mapping based on communication patterns between objects. Exploiting this and the topology of the allocated job partition, we present mapping strategies for a production code, OpenAtom to improve the overall performance and scaling. OpenAtom presents complex communication scenarios of interaction involving multiple groups of objects and makes the mapping task a challenge. Results are presented for OpenAtom on up to 16 384 processors of Blue Gene/L, 8192 processors of Blue Gene/P and 2048 processors of Cray XT3. Copyright © 2010 John Wiley & Sons, Ltd.