2,416 research outputs found
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 kcal mol for
MP2/cc-pVDZ and 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
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
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
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
Intracellular degradation of newly synthesized collagen is conformation-dependent Studies in human skin fibroblasts
Heterologous vaccine regimen: stakeholder acceptance and implementation considerations
Heterologous vaccine regimens deliver antigens through different vaccine components or vector types at sequential time points. Clinical development shows promising results and several candidates may be progressing to licensure in the coming years. This study aimed at exploring future acceptance and uptake of such regimens (also called heterologous prime-boost) and to identify implementation-associated benefits and challenges. Survey tools were developed based on findings from a previous literature search shared with the study team, and exploratory interviews with global stakeholders. An online survey and key informant interviews in six countries were conducted with stakeholders at national and sub-national level, including policy-makers, regulators and implementers. The interview guide and the online survey covered: (a) awareness of, and knowledge about, heterologous vaccine regimens; (b) rating of regimenassociated perceived benefits and challenges; (c) anticipation of possible challenges in relation to four hypothetical introduction scenarios; (d) potential acceptance benefits and challenges at the policy, health facility and recipient level. Sixty-two interviews were conducted at national level. The online survey was completed by 50 participants. Across the four introduction scenarios, respondents considered the highest potential for the introduction of heterologous regimens for immunoprophylaxis was among adolescents/ adults for diseases against which no vaccines are currently available. Most reservations were related to logistics, record keeping, and recipient compliance. Adding a new heterologous vaccine regimen to the routine immunization calendar for children was considered feasible if it could generate an increased and longer-term immune response. Introduction in preparation of or following a disease outbreak was considered less favourably, with respondents stressing the difficulty of logistics in emergency situations, and the potential lag in the onset of protection. The recent approval of the first heterologous vaccine regimen for the prevention of Ebola Virus Disease will soon bring new light to the topic
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