Search results for "Computer Science Application"
showing 10 items of 3998 documents
Periodic Classification of Local Anaesthetics (Procaine Analogues)
2006
Algorithms for classification are proposed based on criteria (information entropyand its production). The feasibility of replacing a given anaesthetic by similar ones in thecomposition of a complex drug is studied. Some local anaesthetics currently in use areclassified using characteristic chemical properties of different portions of their molecules.Many classification algorithms are based on information entropy. When applying theseprocedures to sets of moderate size, an excessive number of results appear compatible withdata, and this number suffers a combinatorial explosion. However, after the equipartitionconjecture, one has a selection criterion between different variants resulting fromc…
Two Job Cyclic Scheduling with Incompatibility Constraints
2001
The present paper deals with the problem of scheduling several repeated occurrences of two jobs over a finite or infinite time horizon in order to maximize the yielded profit. The constraints of the problem are the incompatibilities between some pairs of tasks which require a same resource.
Mechanism change in a simulation of peer review: from junk support to elitism
2014
Abstract Peer review works as the hinge of the scientific process, mediating between research and the awareness/acceptance of its results. While it might seem obvious that science would regulate itself scientifically, the consensus on peer review is eroding; a deeper understanding of its workings and potential alternatives is sorely needed. Employing a theoretical approach supported by agent-based simulation, we examined computational models of peer review, performing what we propose to call redesign, that is, the replication of simulations using different mechanisms. Here, we show that we are able to obtain the high sensitivity to rational cheating that is present in literature. In additio…
A Rayleigh-Ritz approach for postbuckling analysis of variable angle tow composite stiffened panels
2018
Abstract A Rayleigh-Ritz solution approach for generally restrained multilayered variable angle tow stiffened plates in postbuckling regime is presented. The plate model is based on the first order shear deformation theory and accounts for geometrical nonlinearity through the von Karman’s assumptions. Stiffened plates are modelled as assembly of plate-like elements and penalty techniques are used to join the elements in the assembled structure and to apply the kinematical boundary conditions. General symmetric and unsymmetric stacking sequences are considered and Legendre orthogonal polynomials are employed to build the trial functions. A computer code was developed to implement the propose…
First Fluorous Synthesis of Fluorinated Uracils
2006
This paper describes a novel fluorous synthesis of fluorinated uracils 4. In this new protocol, fluorous alcohols 1, which are used as fluorous tags, are acetylated to yield acetates 2, which in turn are treated with a base to form their enolates. These are then reacted with fluorinated nitriles to furnish tagged β-enamino esters 3. Although this condensation step had been performed easily in previous solution and solid-phase syntheses, it proved to be very elusive in the fluorous version. Meticulous control of the reaction conditions was thus essential in order to achieve satisfactory yields of β-enamino esters 3. The final treatment of compounds 3 with isocyanates or isothiocyanates effic…
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
2015
We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The theoretical predictions of kinetic isotope effects (KIEs) are in very good agreement with the experimental data, confirming a concerted asynchronous molecular mechanism. In addition, comparison of high level DFT theory with semiempirical AM1/d Hamiltonian has allowed checking the reliability of the later to be used in modeling very large molecular models containing phosphorus atoms.
Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies.
2013
We present a combination of the string method and a path collective variable for the exploration of the free energy surface associated to a chemical reaction in condensed environments. The on-the-fly string method is employed to find the minimum free energy paths on a multidimensional free energy surface defined in terms of interatomic distances, which is a convenient selection to study bond forming/breaking processes. Once the paths have been determined, a reaction coordinate is defined as a measure of the advance of the system along these paths. This reaction coordinate can be then used to trace the reaction Potential of Mean Force from which the activation free energy can be obtained. Th…
Equilibrium real gas computations using Marquina's scheme
2003
Marquina's approximate Riemann solver for the compressible Euler equations for gas dynamics is generalized to an arbitrary equilibrium equation of state. Applications of this solver to some test problems in one and two space dimensions show the desired accuracy and robustness
Stackelberg Game Theory Based Energy Management Systems in the Presence of Renewable Energy Sources
2021
The game theory concept has been adapted for energy management between energy producers and consumers in the presence of renewable energy sources (RES) and electric vehicles (EVs). The objective of...
Targeted Therapy Modulates the Secretome of Cancer-Associated Fibroblasts to Induce Resistance in HER2-Positive Breast Cancer
2021
The combination of trastuzumab plus pertuzumab plus docetaxel as a first-line therapy in patients with HER2-positive metastatic breast cancer has provided significant clinical benefits compared to trastuzumab plus docetaxel alone. However, despite the therapeutic success of existing therapies targeting HER2, tumours invariably relapse. Therefore, there is an urgent need to improve our understanding of the mechanisms governing resistance, so that specific therapeutic strategies can be developed to provide improved efficacy. It is well known that the tumour microenvironment (TME) has a significant impact on cancer behaviour. Cancer-associated fibroblasts (CAFs) are essential components of the…