Search results for "Computer Science Applications"
showing 10 items of 3993 documents
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…
A Self-Contained Cylinder Drive with Indirectly Controlled Hydraulic Lock
2020
This paper presents a self-contained pump-controlled hydraulic linear drive including an innovative load holding sub-circuit. For safety critical applications such as crane manipulators, locking valves or load holding valves are enforced by legislation, but the load holding functionality may also be used actively to decrease the energy consumption for applications where the load is kept stationary for longer periods of time. The system proposed in this paper is based on a simple hydraulic architecture using two variablespeed electric motors each connected to a fixed-displacement pump. This architecture is well-known inacademic literature, but in this paper a novel load holding sub-circuit h…
The influence of Elfreda Chatman's theories: a citation context analysis
2018
The range of theoretical frameworks currently being used by researchers into information behaviour is abundant and diverse. We need to examine thoroughly the contribution of theories and models to further research, as this would help to improve future investigations in the field. This paper adopts this approach, by thoroughly examining the influence that Elfreda Chatman's three middle-range theories have had on subsequent research. A citation context analysis was carried out on the basis of those received by Information poverty theory, life in the round theory and normative behaviour theory. Analysis covered the year of publication, the type of work and the subject-matter of the citing docu…
Mapping recent information behavior research: an analysis of co-authorship and cocitation networks
2015
There has been an increase in research published on information behavior in recent years, and this has been accompanied by an increase in its diversity and interaction with other fields, particularly information retrieval (HR). The aims of this study are to determine which researchers have contributed to producing the current body of knowledge on this subject, and to describe its intellectual basis. A bibliometric and network analysis was applied to authorship and co-authorship as well as citation and co-citation. According to these analyses, there is a small number of authors who can be considered to be the most productive and who publish regularly, and a large number of transient ones. Ot…
Optimizing H.264/AVC interprediction on a GPU-based framework
2011
H.264/MPEG-4 part 10 is the latest standard for video compression and promises a significant advance in terms of quality and distortion compared with the commercial standards currently most in use such as MPEG-2 or MPEG-4. To achieve this better performance, H.264 adopts a large number of new/improved compression techniques compared with previous standards, albeit at the expense of higher computational complexity. In addition, in recent years new hardware accelerators have emerged, such as graphics processing units (GPUs), which provide a new opportunity to reduce complexity for a large variety of algorithms. However, current GPUs suffer from higher power consumption requirements because of…