Nature Chemistry Contents December 2014 Volume 6 Number 12 pp 1027-1108

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TABLE OF CONTENTS December 2014 Volume 6, Issue 12 Research Highlights Blogroll News and Views Articles In Your Element Subscribe   Facebook   RSS   Recommend to library   Twitter   Advertisement Nature Communications is now fully open access All new submissions to Nature Communications, if accepted, will be published open access and an article processing charge will apply. For more information visit the website. Many research funders and institutions make funds available to pay open access APCs: please consult our open access funding page to check if your funder or institution has funding available. For advice on whether you are eligible for APC funding and help in approaching funders and institutions please contact us at openaccess@nature.com   Research Highlights Top 2014 Nobel Prize in Chemistry: No limit | Artificial metalloenzymes: Encoding copper catalysts | On-surface assembly: The squeezed middle | Molecular materials: Persistent porosity Blogroll Top Blogroll: Moving on up   p1028 Jessica Frey doi:10.1038/nchem.2119 News and Views Top Molecular recognition: The I's have it   pp1029 - 1031 Mark S. Taylor doi:10.1038/nchem.2121 Rotaxanes with cyclodextrin end groups have been used as a platform to investigate anion binding in water, revealing that halogen bonding can serve as the basis for molecular recognition in aqueous solvents, which may have implications in medicinal chemistry and beyond. See also: Article by Langton et al. DNA modifications: Another stable base in DNA   pp1031 - 1033 Pijus Brazauskas and Skirmantas Kriaucionis doi:10.1038/nchem.2115 Oxidation of 5-methylcytosine has been proposed to mediate active and passive DNA demethylation. Tracking the history of DNA modifications has now provided the first solid evidence that 5-hydroxymethylcytosine is a stable epigenetic modification. See also: Article by Bachman et al. Accelerated reaction simulations: A virtual squeeze on chemistry   pp1033 - 1034 Nir Goldman doi:10.1038/nchem.2118 Molecular simulations have the potential to give valuable insights into experimental results, but can be limited by the time- and length-scales they can simulate. Now, reactive chemistry can be driven through a novel simulation approach, which could have ramifications for many research areas, including astrobiology and the origins of life. See also: Article by Wang et al. Biomass conversion: Lignin up for break-down   pp1035 - 1036 Pieter C. A. Bruijnincx and Bert M. Weckhuysen doi:10.1038/nchem.2120 Lignin is an abundant renewable resource, but its intrinsic recalcitrant nature has so far hampered its conversion into higher value chemicals. Now, a two-step strategy, oxidation followed by bond cleavage, has been shown to deconstruct lignin into high yields of low-molecular-weight aromatics. Natural products: Getting a handle on peptides   pp1037 - 1038 Jaclyn M. Winter and Yi Tang doi:10.1038/nchem.2117 Enhancing the structural diversity of peptide natural products relies on synthetic modifications that are typically not chemo- or regioselective. A nonribosomal peptide synthetase has now been engineered to incorporate a non-natural amino acid containing a reactive bio-orthogonal handle. Chemistry JOBS of the week Professor of Toxicological Environmental Chemistry Stockholm University PhD studentship in Chemistry University of Birmingham PhD position in chemistry University of Erlangen-Nuernberg, Germany Chair of the Department of Chemistry The University of Alabama Postdoctoral Researcher - Computational Physical Chemistry University of Utah More Science jobs from Chemistry EVENT Flow Chemistry Europe - 5th International Conference of The Flow Chemistry Society 17.02.15 Berlin, Germany More science events from Articles Top Halogen bonding in water results in enhanced anion recognition in acyclic and rotaxane hosts   pp1039 - 1043 Matthew J. Langton, Sean W. Robinson, Igor Marques, Vítor Félix and Paul D. Beer doi:10.1038/nchem.2111 The ability to achieve strong molecular recognition in water is a key challenge for supramolecular chemistry. Now, halogen bonding — the attractive interaction between an electron-deficient halogen atom and a Lewis base — has been shown to be superior to hydrogen bonding for strong anion binding in water. Ripple image: © PhotoDisc/Getty Images. Chemical compounds See also: News and Views by Taylor Discovering chemistry with an ab initio nanoreactor   pp1044 - 1048 Lee-Ping Wang, Alexey Titov, Robert McGibbon, Fang Liu, Vijay S. Pande et al. doi:10.1038/nchem.2099 Computational chemistry is traditionally used to interpret experimental findings. Now its use in reaction discovery is described with the development of the ab initio nanoreactor — a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. See also: News and Views by Goldman 5-Hydroxymethylcytosine is a predominantly stable DNA modification   pp1049 - 1055 Martin Bachman, Santiago Uribe-Lewis, Xiaoping Yang, Michael Williams, Adele Murrell et al. doi:10.1038/nchem.2064 Reduction of 5-hydroxymethylcytosine (hmC) levels in DNA often occurs in cancers. Using isotope tracing experiments, this epigenetic DNA modification, which was thought to be an intermediate of demethylation, is now shown to be stable. A delay in the generation of hmC on newly synthesized DNA is responsible for the reduction of hmC levels in cancers. See also: News and Views by Brazauskas & Kriaucionis Mechanistic, crystallographic, and computational studies on the catalytic, enantioselective sulfenofunctionalization of alkenes   pp1056 - 1064 Scott E. Denmark, Eduard Hartmann, David J. P. Kornfilt and Hao Wang doi:10.1038/nchem.2109 Kinetic, X-ray crystallographic and computational studies have enabled the formulation of a comprehensive mechanistic picture of the enantioselective sulfenofunctionalization reaction of alkenes and a stereochemical model for the origin of the enantioselectivity. The experiments resulted in the development of 2,6-dialkylaryl sulfenylating agents, improving the enantioselectivity of the reaction to >99:1 for γ-alkenols. Chemical compounds Structure of a designed protein cage that self-assembles into a highly porous cube   pp1065 - 1071 Yen-Ting Lai, Eamonn Reading, Greg L. Hura, Kuang-Lei Tsai, Arthur Laganowsky et al. doi:10.1038/nchem.2107 A protein has been engineered so that 24 identical copies self-assemble into a cube-shaped hollow cage 23 nm in diameter and containing a 130-Å-diameter inner cavity. This represents the largest and most porous structure of its type so far. Revealing the macromolecular targets of complex natural products   pp1072 - 1078 Daniel Reker, Anna M. Perna, Tiago Rodrigues, Petra Schneider, Michael Reutlinger et al. doi:10.1038/nchem.2095 Natural products provide a rich source of leads for drug discovery. Now, a computational method is available that can be used to identify the macromolecular targets of these compounds. Much like medicinal chemists' reasoning, the software infers target information by comparing the substructures with those of drugs and other natural products with known targets. Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex   pp1079 - 1083 Zi-Shuo Yao, Masaki Mito, Takashi Kamachi, Yoshihito Shiota, Kazunari Yoshizawa et al. doi:10.1038/nchem.2092 Transferring molecular motion to macroscopic shape change of a crystal has potential application in actuators, or ‘artificial muscles’. Now, a single crystal of a Ni complex has been shown to exhibit a large, abrupt, temperature-induced crystal expansion/contraction near room temperature. The crystal deformation is induced by a collective 90° rotation of oxalate anions in the complex. Rhodanine hydrolysis leads to potent thioenolate mediated metallo-ß-lactamase inhibition   pp1084 - 1090 Jürgen Brem, Sander S. van Berkel, WeiShen Aik, Anna M. Rydzik, Matthew B. Avison et al. doi:10.1038/nchem.2110 The use of ß-lactam antibiotics is severely threatened by metallo-ß-lactamases (MBLs), which contribute to the development of resistance. Now, crystallographic and solution studies reveal that recently reported MBL inhibition with a rhodanine can be attributed to fragmentation and complex formation with the resulting thioenolate. Chemical compounds The role of LiO2 solubility in O2 reduction in aprotic solvents and its consequences for Li–O2 batteries   pp1091 - 1099 Lee Johnson, Chunmei Li, Zheng Liu, Yuhui Chen, Stefan A. Freunberger et al. doi:10.1038/nchem.2101 The mechanism of O2 reduction in aprotic solvents is important for the operation of Li–O2 batteries but is not well understood. A single unified mechanism is now described that regards previous models as limiting cases. It shows that the solubility of the intermediate LiO2 is a critical factor that dictates the mechanism, emphasizing the importance of the solvent. Atom-efficient regioselective 1,2-dearomatization of functionalized pyridines by an earth-abundant organolanthanide catalyst   pp1100 - 1107 Alexander S. Dudnik, Victoria L. Weidner, Alessandro Motta, Massimiliano Delferro and Tobin J. Marks doi:10.1038/nchem.2087 Selective pyridine dearomatization processes traditionally use precious metal catalysts with reagents in stoichiometric excess, and are not well-understood mechanistically. Now, efficient 1,2-regioselective pyridine dearomatization is achieved using equimolar pinacolborane and an earth-abundant lanthanide catalyst. Mechanistic and theoretical studies elucidate the reaction mechanism and explain observed reactivity trends. Chemical compounds In Your Element Top Gregarious gallium   p1108 Marshall Brennan doi:10.1038/nchem.2116 Trick cutlery and mobile phones have one peculiar element in common, as Marshall Brennan explains. 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