Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase

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

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

Perturbative Quantum Field Theory at Positive Temperatures: An Axiomatic Approach

It is shown that the perturbative expansions of the correlation functions of a relativistic quantum field theory at finite temperature are uniquely determined by the equations of motion and standard axiomatic requirements, including the KMS condition. An explicit expression as a sum over generalized Feynman graphs is derived. The canonical formalism is not used, and the derivation proceeds from the beginning in the thermodynamic limit. No doubling of fields is invoked. An unsolved problem concerning existence of these perturbative expressions is pointed out.Comment: 17pages Late

Infrared cutoffs and the adiabatic limit in noncommutative spacetime

We discuss appropriate infrared cutoffs and their adiabatic limit for field theories on the noncommutative Minkowski space in the Yang-Feldman formalism. In order to do this, we consider a mass term as interaction term. We show that an infrared cutoff can be defined quite analogously to the commutative case and that the adiabatic limit of the two-point function exists and coincides with the expectation, to all orders.Comment: 19 page

RHABDOMYOLYSIS INDUCED BY ANAESTHESIA WITH INTRAOPERATIVE CARDIAC ARREST

A 9-year-old boy undergoing anaesthesia including suxamethonium and halothane suffered cardiac arrest on two occasions. Clinical and laboratory examination subsequently showed that the patient had suffered from acute rhabdomyolysis. The eventual recovery was satisfactor

Removal of violations of the Master Ward Identity in perturbative QFT

We study the appearance of anomalies of the Master Ward Identity, which is a universal renormalization condition in perturbative QFT. The main insight of the present paper is that any violation of the Master Ward Identity can be expressed as a LOCAL interacting field; this is a version of the well-known Quantum Action Principle of Lowenstein and Lam. Proceeding in a proper field formalism by induction on the order in $\hbar$, this knowledge about the structure of possible anomalies as well as techniques of algebraic renormalization are used to remove possible anomalies by finite renormalizations. As an example the method is applied to prove the Ward identities of the O(N) scalar field model.Comment: 51 pages. v2: a few formulations improved, one reference added. v3: a few mistakes corrected and one additional reference. v4: version to be printed in Reviews in Mathematical Physic