Mapping Enzymatic Catalysis using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We determine the reaction barrier of chorismate mutase to be $18.3\pm 3.5$ kcal mol$^{-1}$ for MP2/cc-pVDZ and $19.3\pm 3.6$ for MP2/cc-pVTZ in an ONIOM approach using EFMO-RHF/6-31G(d) for the high and low layers, respectively.Comment: SI not attache

Banking System Stability: A Cross-Atlantic Perspective

This paper derives indicators of the severity and structure of banking system risk from asymptotic interdependencies between banks%u2019 equity prices. We use new tools available from multivariate extreme value theory to estimate individual banks%u2019 exposure to each other (%u201Ccontagion risk%u201D) and to systematic risk. Moreover, by applying structural break tests to those measures we study whether capital markets indicate changes in the importance of systemic risk over time. Using data for the United States and the euro area, we can also compare banking system stability between the two largest economies in the world. Finally, for Europe we assess the relative importance of cross-border bank spillovers as compared to domestic bank spillovers. The results suggest, inter alia, that systemic risk in the US is higher than in the euro area, mainly as cross-border risks are still relatively mild in Europe. On both sides of the Atlantic systemic risk has increased during the 1990s.

Hybrid RHF/MP2 geometry optimizations with the Effective Fragment Molecular Orbital Method

The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by chorismate mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.Comment: 11 pages, 3 figure

The Forward Premium Puzzle and Latent Factors Day by Day

We use futures instead of forward rates to study the complete maturity spectrum of the forward premium puzzle from two days to six months. At short maturities the slope coefficient is positive, but these turn negative as the maturity increases to the monthly level. Futures data allow us to control for the influence of an unobserved factor that can be decomposed into a contract-specific and a time- to-maturity effect. Once we do this, we find that the coefficients on the forward premium are much closer to one. The latent factor is shown to be related to conventional proxies of risk.forward premium puzzle, futures rates, latent factor

Contests with rank-order spillovers

This paper presents a unified framework for characterizing symmetric equilibrium in simultaneous move, two-player, rank-order contests with complete information, in which each player’s strategy generates direct or indirect affine “spillover” effects that depend on the rank-order of her decision variable. These effects arise in natural interpretations of a number of important economic environments, as well as in classic contests adapted to recent experimental and behavioral models where individuals exhibit inequality aversion or regret. We provide the closed-form solution for the symmetric Nash equilibria of this class of games, and show how it can be used to directly solve for equilibrium behavior in auctions, pricing games, tournaments, R&D races, models of litigation, and a host of other contests. – Contests ; auctions ; spillovers -- Dieser Artikel entwickelt einen einheitlichen Rahmen zur Charakterisierung des symmetrischen Gleichgewichts eines Wettkampfes unter vollständiger Information, in dem zwei Spieler gleichzeitig ihren Einsatz wählen und die Strategie eines Spielers direkte oder indirekte Auswirkung auf den Gegenspieler hat. Diese Externalität hängt entscheidend von der Rangfolge der Entscheidungsvariablen ab. Solche Effekte finden sich in einer Vielzahl wichtiger ökonomischer Problemstellungen. Auch typische Wettkämpfe können in diesem Rahmen analysiert werden, wenn sie im Sinne jüngster experimenteller und verhaltensorientierter Modelle angepasst werden und angenommen wird, dass Individuen eine Abneigung gegen Ungleichheit haben oder Bedauern empfinden, falls sie einen unnötig hohen Einsatz gewählt haben. Wir geben das symmetrische Nash- Gleichgewicht für diese Klasse von Spielen an und zeigen, wie es direkt angewendet werden kann, um das gleichgewichtige Verhalten in Auktionen, Preissetzungsspielen, Wettkämpfen, Wettbewerb um Forschung und Entwicklung, Modellen für Rechtsstreitigkeiten und einer Reihe weiterer Wettkämpfe zu analysieren.

Fundamental Volatility is Regime Specific

A widely held notion holds that freely floating exchange rates are excessively volatile when judged against fundamentals and when moving from fixed to floating exchange rates. We re-examine the data and conclude that the disparity between the fundamentals and exchange rate volatility is more apparent than real, especially when the Deutsche Mark, rather than the dollar is chosen as the numeraire currency. We also argue, and indeed demonstrate, that in cross-regime comparisons one has to account for certain ‘missing variables’ which compensate for the fundamental variables’ volatility under fixed rates.

World Equity Premium Based Risk Aversion Estimates

The equity premium puzzle holds that the coefficient of relative risk aversion estimated from the consumption based CAPM under power utility is excessively high. Moreover, estimates in the literature vary considerably across countries. We gauge the uncertainty pertaining to the country risk aversion estimates by means of jackknife resampling and pooling. The confidence band for the world risk aversion estimate from the pooled country data is much tighter and the pooled point estimate presents less of a puzzle than the individual country estimates.equity premium puzzle, jackknife, pooling

Comparative Analysis of Litigation Systems: An Auction-Theoretic Approach

A simple auction-theoretic framework is used to examine symmetric litigation environments where the legal ownership of a disputed asset is unknown by the court. The court observes only the quality of the case presented by each party, and awards the asset to the party presenting the best case. Rational litigants influence the quality of their cases by hiring skillful attorneys. This framework permits us to compare the equilibrium legal expenditures that arise under a continuum of legal systems. The British rule, American rule, and some recently proposed legal reforms are special cases of our model.auctions, contests, litigation, fee-shifting

Comparative Analysis of Litigation Systems: An Auction-Theoretic Approach

A simple auction-theoretic framework is used to examine symmetric litigation environments where the legal ownership of a disputed asset is unknown by the court. The court observes only the quality of the case presented by each party, and awards the asset to the party presenting the best case. Rational litigants influence the quality of their cases by hiring skillful attorneys. This framework permits us to compare the equilibrium legal expenditures that arise under a continuum of legal systems. The British rule, American rule, and some recently proposed legal reforms are special cases of our model. ZUSAMMENFASSUNG - (Vergleichende Analyse von Prozeßsystemen: Ein auktionstheoretischer Ansatz) Anhand eines einfachen auktionstheoretischen Ansatzes werden symmetrische Prozeßumwelten untersucht, bei denen der Eigentümer des Streitgegenstandes dem Gericht nicht bekannt ist. Das Gericht kann nur die Qualität der durch die einzelnen Parteien präsentierten Argumente beobachten und dann jener Partei den Vermögenszuschlag geben, die die besten Argumente präsentiert hat. Rationale Prozeßparteien beeinflussen die Qualität ihrer Argumente durch den Einsatz geschickter Anwälte. Der gewählte Ansatz erlaubt es, die im Gleichgewicht entstehenden Prozeßkosten für ein Kontinuum von Rechtssystemen zu vergleichen. Die britische Rechtsregelung, die amerikanische Rechtsregelung und einige jüngst vorgeschlagene Rechtsformen sind Spezialfälle des vorgestellten Modells.Auctions; Contests; Litigation; Fee-Shifting

The Herodotus Paradox

The Babylonian bridal auction, described by Herodotus, is regarded as one of the earliest uses of an auction in history. Yet, to our knowledge, the literature lacks a formal equilibrium analysis of this auction. We provide such an analysis for the two-player case with complete and incomplete information, and in so doing identify what we call the “Herodotus Paradox.”