Search results for "Computer Science Applications"
showing 10 items of 3993 documents
Modeling Natural Anti-Inflammatory Compounds by Molecular Topology
2011
One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with …
Adaptive Backstepping Control of Uncertain Nonlinear Systems With Input and State Quantization
2022
Though it is common in network control systems that the sensor and control signals are transmitted via a common communication network, no result is available in investigating the stabilization problem for uncertain nonlinear systems with both input and state quantization. The issue is solved in this paper, by presenting an adaptive backstepping based control algorithm for the systems with sector bounded input and state quantizers. In addition to overcome the difficulty to proceed recursive design of virtual controls with quantized states, the relation between the input signal and error state need be well established to handle the effects due to quantization. It is shown that all closed-loop…
Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodim…
2015
This work presents a thorough quantum chemical study of the terthiophene-tetracyanoquinodimethane complex as a model for π-π donor-acceptor systems. Dispersion-corrected hybrid (B3LYP-D) and double hybrid (B2PLYP-D), hybrid meta (M06-2X and M06-HF), and recently proposed long-range corrected (LC-wPBE, CAM-B3LYP, and wB97X-D) functionals have been chosen to deal with π-π intermolecular interactions and charge-transfer excitations in a balanced way. These properties are exhaustively compared to those computed with high-level ab initio SCS-MP2 and CASPT2 methods. The wB97X-D functional exhibits the best performance. It provides reliable intermolecular distances and interaction energies and pre…
Quantum chemical meta-workflows in MoSGrid
2014
Quantum chemical workflows can be built up within the science gateway Molecular Simulation Grid. Complex workflows required by the end users are dissected into smaller workflows that can be combined freely to larger meta-workflows. General quantum chemical workflows are described here as well as the real use case of a spectroscopic analysis resulting in an end-user desired meta-workflow. All workflow features are implemented via Web Services Parallel Grid Runtime and Developer Environment and submitted to UNICORE. The workflows are stored in the Molecular Simulation Grid repository and ported to the SHIWA repository. © 2014 John Wiley & Sons, Ltd.
Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage.
2015
Quantum chemical calculations show that metal−hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal−hydrogen bond distance in ZrH4 becomes 0.15 A shorter when it is placed inside a C60 cage. Metal−polyhydride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are predicted to be bound inside a fullerene cage. It is also shown that two TiH16 clusters are bound inside a bicapped (9,0) carbon nanotube. Possible ways to make metal−hydrides inside C60 and nanotubes are suggested.
MADoSPRO: a new approach to molecular modelling studies on a series of DNA minor groove binders
2006
The aim of this work was devoted to develop a method to predict Delta G values for a series of minor groove binders. Starting from a matrix of docking dataset for 10 minor groove binders (known and not) to 20 DNA fragments, with various sequences, it was possible to analyze the interaction modes and to calculate the Delta G value for new derivatives through MADoSPRO procedure. The method allowed, through the QSPR analysis, to characterize the type of interactions in such complexes, that was demonstrated to be related to quantum chemical and electrostatic descriptors, in agreement with the information available in literature on the structural requirements of specific minor groove ligands. Mo…
Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical I…
2018
The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms. The main focus is on computed rotational constants for which two statistical analyses have been carried out. A first benchmark study concerns sulfur-bearing species and involves 15 molecules (for a total of 74 isotopologues). By comparing 15 different computational approaches, all of them based on the coupled-cluster singles and doubles approach (CCSD) augmented by a perturbative treatment of triple excitations, CCSD(T), we have analyzed the effects on computed rotational constants due to (i) extrapolation to the complete basis-set limit, (ii) …
Unraveling the organization of the QCD tapestry
2015
I review some key aspects of the ongoing progress in our understanding of the infrared dynamics of the QCD Green's functions, derived from the close synergy between Schwinger-Dyson equations and lattice simulations. Particular attention is dedicated to the elaborate nonperturbative mechanisms that endow the fundamental degrees of freedom (quarks and gluons) with dynamical masses. In addition, the recently established connection between the effective interaction obtained from the gauge sector of the theory and that needed for the veracious description of the ground-state properties of hadrons is briefly presented.
Gluon mass and freezing of the QCD coupling
2007
Infrared finite solutions for the gluon propagator of pure QCD are obtained from the gauge-invariant non-linear Schwinger-Dyson equation formulated in the Feynman gauge of the background field method. These solutions may be fitted using a massive propagator, with the special characteristic that the effective mass employed drops asymptotically as the inverse square of the momentum transfer, in agreement with general operator-product expansion arguments. Due to the presence of the dynamical gluon mass the strong effective charge extracted from these solutions freezes at a finite value, giving rise to an infrared fixed point for QCD.
Parity violating electron scattering at MAMI
2012
The investigation of the structure of the nucleon can help to understand the non-pertubative regime of the QCD. In the viewpoint of QCD, the nucleon is made up of constituent quarks, sea quarks and gluons. The nucleon structure can be described by the electromagnetic form factors. Parity violating electron scattering offers a tool to investigate the strange quark contribution to the nucleon form factors. Such measurements are carried out at the electron accelerator facility MAMI at Mainz. Recent results are presented here.