Mechanistically informed predictions of binding modes for carbocation intermediates of a sesquiterpene synthase reaction.

Sesquiterpenoids comprise a class of terpenoid natural products with thousands of compounds that are highly diverse in structure, generally containing a polycyclic carbon backbone that is constructed by a sesquiterpene synthase. Decades of experimental and computational studies have demonstrated that these enzymes generate a carbocation in the active site, which undergoes a series of structural rearrangements until a product is formed via deprotonation or nucleophile attack. However, for the vast majority of these enzymes the productive binding orientation of the intermediate carbocations has remained unclear. In this work, a method that combines quantum mechanics and computational docking is used to generate an all-atom model of every putative intermediate formed in the context of the enzyme active site for tobacco epi-aristolochene synthase (TEAS). This method identifies a single pathway that links the first intermediate to the last, enabling us to propose the first high-resolution model for the reaction intermediates in the active site of TEAS, and providing testable predictions

Variant supercurrent multiplets

In N = 1 rigid supersymmetric theories, there exist three standard realizations of the supercurrent multiplet corresponding to the (i) old minimal, (ii) new minimal and (iii) non-minimal off-shell formulations for N = 1 supergravity. Recently, Komargodski and Seiberg in arXiv:1002.2228 put forward a new supercurrent and proved its consistency, although in the past it was believed not to exist. In this paper, three new variant supercurrent multiplets are proposed. Implications for supergravity-matter systems are discussed.Comment: 11 pages; V2: minor changes in sect. 3; V3: published version; V4: typos in eq. (2.3) corrected; V5: comments and references adde

N=2 supergravity and supercurrents

We address the problem of classifying all N=2 supercurrent multiplets in four space-time dimensions. For this purpose we consider the minimal formulation of N=2 Poincare supergravity with a tensor compensator, and derive its linearized action in terms of three N=2 off-shell multiplets: an unconstrained scalar superfield, a vector multiplet, and a tensor multiplet. Such an action was ruled out to exist in the past. Using the action constructed, one can derive other models for linearized N=2 supergravity by applying N=2 superfield duality transformations. The action depends parametrically on a constant non-vanishing real isotriplet g^{ij}=g^{ji} which originates as an expectation value of the tensor compensator. Upon reduction to N=1 superfields, we show that the model describes two dually equivalent formulations for the massless multiplet (1,3/2)+(3/2,2) depending on a choice of g^{ij}. In the case g^{11}=g^{22}=0, the action describes (i) new minimal N=1 supergravity; and (ii) the Fradkin-Vasiliev-de Wit-van Holten gravitino multiplet. In the case g^{12}=0, on the other hand, the action describes (i) old minimal N=1 supergravity; and (ii) the Ogievetsky-Sokatchev gravitino multiplet.Comment: 40 pages; v2: added references, some comments, new appendi

Six-dimensional Supergravity and Projective Superfields

We propose a superspace formulation of N=(1,0) conformal supergravity in six dimensions. The corresponding superspace constraints are invariant under super-Weyl transformations generated by a real scalar parameter. The known variant Weyl super-multiplet is recovered by coupling the geometry to a super-3-form tensor multiplet. Isotwistor variables are introduced and used to define projective superfields. We formulate a locally supersymmetric and super-Weyl invariant action principle in projective superspace. Some families of dynamical supergravity-matter systems are presented.Comment: 39 pages; v3: some modifications in section 2; equations (2.3), (2.14b), (2.16) and (2.17) correcte

Pure spinor superfields -- an overview

Maximally supersymmetric theories do not allow off-shell superspace formulations with traditional superfields containing a finite set of auxiliary fields. It has become clear that off-shell supersymmetric action formulations of such models can be achieved by the introduction of pure spinors. In this talk, an overview of this formalism is given, with emphasis on D=10 super-Yang-Mills theory and D=11 supergravity. This a somewhat expanded version of a talk presented at the workshop "Breaking of supersymmetry and ultraviolet divergences in extended supergravity" (BUDS), Laboratori Nazionali di Frascati, March 25-28, 2013.Comment: 34 pp., 2 figs., contributions to the proceedings of the workshop "Breaking of supersymmetry and ultraviolet divergences in extended supergravity" (BUDS), Laboratori Nazionali di Frascati, March 25-28, 201

Comments on Supercurrent Multiplets, Supersymmetric Field Theories and Supergravity

We analyze various supersymmetry multiplets containing the supercurrent and the energy-momentum tensor. The most widely known such multiplet, the Ferrara-Zumino (FZ) multiplet, is not always well-defined. This can happen once Fayet-Iliopoulos (FI) terms are present or when the Kahler form of the target space is not exact. We present a new multiplet S which always exists. This understanding of the supersymmetry current allows us to obtain new results about the possible IR behavior of supersymmetric theories. Next, we discuss the coupling of rigid supersymmetric theories to supergravity. When the theory has an FZ-multiplet or it has a global R-symmetry the standard formalism can be used. But when this is not the case such simple gauging is impossible. Then, we must gauge the current S. The resulting theory has, in addition to the graviton and the gravitino, another massless chiral superfield Phi which is essential for the consistency of the theory. Some of the moduli of various string models play the role of Phi. Our general considerations, which are based on the consistency of supergravity, show that such moduli cannot be easily lifted thus leading to constraints on gravity/string models.Comment: 27 pages. v2: references added and minor changes. v3: minor changes. v4: minor clarification

N = 2 supersymmetric sigma-models and duality

For two families of four-dimensional off-shell N = 2 supersymmetric nonlinear sigma-models constructed originally in projective superspace, we develop their formulation in terms of N = 1 chiral superfields. Specifically, these theories are: (i) sigma-models on cotangent bundles T*M of arbitrary real analytic Kaehler manifolds M; (ii) general superconformal sigma-models described by weight-one polar supermultiplets. Using superspace techniques, we obtain a universal expression for the holomorphic symplectic two-form \omega^{(2,0)} which determines the second supersymmetry transformation and is associated with the two complex structures of the hyperkaehler space T*M that are complimentary to the one induced from M. This two-form is shown to coincide with the canonical holomorphic symplectic structure. In the case (ii), we demonstrate that \omega^{(2,0)} and the homothetic conformal Killing vector determine the explicit form of the superconformal transformations. At the heart of our construction is the duality (generalized Legendre transform) between off-shell N = 2 supersymmetric nonlinear sigma-models and their on-shell N = 1 chiral realizations. We finally present the most general N = 2 superconformal nonlinear sigma-model formulated in terms of N = 1 chiral superfields. The approach developed can naturally be generalized in order to describe 5D and 6D superconformal nonlinear sigma-models in 4D N = 1 superspace.Comment: 31 pages, no figures; V2: reference and comments added, typos corrected; V3: more typos corrected, published versio

On Topologically Massive Spin-2 Gauge Theories beyond Three Dimensions

We investigate in which sense, at the linearized level, one can extend the 3D topologically massive gravity theory beyond three dimensions. We show that, for each k=1,2,3... a free topologically massive gauge theory in 4k-1 dimensions can be defined describing a massive "spin-2" particle provided one uses a non-standard representation of the massive "spin-2" state which makes use of a two-column Young tableau where each column is of height 2k-1. We work out the case of k=2, i.e. 7D, and show, by canonical analysis, that the model describes, unitarily, 35 massive "spin-2" degrees of freedom. The issue of interactions is discussed and compared with the three-dimensional situation.Comment: 14 pages. v2: minor changes - published versio

The linear multiplet and ectoplasm

In the framework of the superconformal tensor calculus for 4D N=2 supergravity, locally supersymmetric actions are often constructed using the linear multiplet. We provide a superform formulation for the linear multiplet and derive the corresponding action functional using the ectoplasm method (also known as the superform approach to the construction of supersymmetric invariants). We propose a new locally supersymmetric action which makes use of a deformed linear multiplet. The novel feature of this multiplet is that it corresponds to the case of a gauged central charge using a one-form potential not annihilated by the central charge (unlike the standard N=2 vector multiplet). Such a gauge one-form can be chosen to describe a variant nonlinear vector-tensor multiplet. As a byproduct of our construction, we also find a variant realization of the tensor multiplet in supergravity where one of the auxiliaries is replaced by the field strength of a gauge three-form.Comment: 31 pages; v3: minor corrections and typos fixed, version to appear in JHE

Towards Field Theory Amplitudes From the Cohomology of Pure Spinor Superspace

A simple BRST-closed expression for the color-ordered super-Yang-Mills 5-point amplitude at tree-level is proposed in pure spinor superspace and shown to be BRST-equivalent to the field theory limit of the open superstring 5-pt amplitude. It is manifestly cyclic invariant and each one of its five terms can be associated to the five Feynman diagrams which use only cubic vertices. Its form also suggests an empirical method to find superspace expressions in the cohomology of the pure spinor BRST operator for higher-point amplitudes based on their kinematic pole structure. Using this method, Ansaetze for the 6- and 7-point 10D super-Yang-Mills amplitudes which map to their 14 and 42 color-ordered diagrams are conjectured and their 6- and 7-gluon expansions are explicitly computed.Comment: 14 pages, harvmac, v4: trivial edits in the text to comply with JHEP refere