Abstract

Cavitation bubble collapse near rough solid wall is modeled by the multi- relaxation-time (MRT) pseudopotential lattice Boltzmann (LB) model. The modified forcing scheme, which can achieve LB model’s thermodynamic consistency by tuning a parameter related with the particle interaction range, is adopted to achieve desired stability and density ratio. The bubble collapse near rough solid wall was simulated by the improved MRT pseudopotential LB model. The mechanism of bubble collapse is studied by investigating the bubble profiles, pressure field and velocity field evolution. The eroding effects of collapsing bubble are analyzed in details. It is found that the process and the effect of the interaction between bubble collapse and rough solid wall are affected seriously by the geometry of solid boundary. At the same time, it demonstrates that the MRT pseudopotential LB model is a potential tool for the investigation of the Modeling for Collapsing Cavitation Bubble near Rough Solid Wall by Mulit-Relaxation-Time Pseudopotential Lattice Boltzmann Model target-ligand based approaches using predicted binding affinity matrices as a Chemogenomics-Driven NCR, Lfpep, Brevinin-1Sa and kaliocin-1 peptidomimetic Drug Discovery Neo-agent against Candida albicans antimicrobial CXG motif signatures. interaction mechanism between the collapsing bubble and complex geometry boundary.

Keywords

Cavitation Bubble, Bubble Collapse, Lattice Boltzmann Method, Pseudopotential Model, Rough Solid Wall ModelingCollapsing Cavitation Bubble; Rough Solid Wall;Mulit-Relaxation-Time; Pseudopotential Lattice; Boltzmann Model; target-ligand; binding affinity; matrices; Chemogenomics-Driven; NCR, Lfpep, Brevinin-1Sa;kaliocin-1 peptidomimetic Drug Discovery; Neo-agent; Candida albicans; antimicrobial CXG motif signatures

Abstract

Candida albicans is one of the most common opportunistic human fungal pathogens. In healthy human populations, it is a member of the normal flora of the skin, genital, and intestinal mucosa. However, C. albicansas well as other Candida species (e.g., C. parapsilosis or C. krusei) may lead to morbidity and mortality in immunocompromised patients as a consequence of fungal overgrowth and severe cutaneous or systemic infections. For the treatment of invasive candidiasis, amphotericin B-based preparations, azoles, and echinocandins are used. In the therapy of mucocutaneous infections (e.g., vaginal infections), azoles are the dominant agents. The synthetic peptides TKCFQWQRNMRKVRGPPVSCIKR Lfpep and FFSASCVPGADKGQFPNLCRLCAGTGENKCA kaliocin-1 include the sequences from positions 18 to 40 and 153 to 183 of human lactoferrin, respectively. In this research we will give the lead in a new drug discovery paradigm that focuses on mechanisms of action. Furthermore, the technologies developed in this project will offer new pharmaceutical chemico-scaffolds to facilitate basic scientific research. Within the next three years, Biogenea SA will contribute proprietary resources to take the new drug compounds through clinical trials and ultimately to market. Pathogenic microbes can recruit to their cell surface human proteins that are components of important proteolytic cascades involved in coagulation, fibrinolysis and innate immune response. Once located at the bacterial or fungal surface, such deployed proteins might be utilized by pathogens to facilitate invasion and dissemination within the host organism by interfering with functionality of these systems or by exploiting specific activity of the bound enzymes. Aim of the study presented here is to perform Ultimate target-ligand based Quantum learning Drug Discovery without quantum memory approaches using predicted binding affinity matrices as a Chemogenomics-Driven NCR, Lfpep, Brevinin-1Sa and kaliocin-1 peptidomimetic Neo-agent against Candida albicans antimicrobial CXG motif signatures. was to characterize this phenomenon in Candida parapsilosis (Ashford) Langeron et Talice – an important causative agent of systemic fungal infections (candidiases and candidemias) in humans.

Keywords

Ultimate target-ligand; experimental; predicted binding affinity; matrices;Quantum learning; quantum memory; Chemogenomics-Driven; NCR, Lfpep, Brevinin-1Sa; kaliocin-1 peptidomimetic; Drug Discovery; Neo-agent; Candida albicans; antimicrobial; CXG motif; signatures; Chemogenomics-Driven;peptidomimetic; Drug Discovery;Human Fungal Pathogen;Candida albicans; plasminogen; high-molecular-mass; kininogen; cell surface-exposed;

Abstract

Recently we proposed “a new interpretation of quantum mechanics (called quantum and classical measurement theory)” in this journal (JQIS: Vol. 1, No. 2), which was characterized as the metaphysical and linguistic turn of quantum mechanics. This turn from physics to language does not only realize the remarkable extension of quantum mechanics but also yield the quantum mechanical world view (i.e., the philosophy of quantum mechanics). And thus, the turn urges us to dream that traditional philosophies (i.e., Parmenides, Plato, Aristotle, Descartes, John Locke, Berkeley, Hume, Kant, Saussure, Wittgenstein, etc.) can be understood in the quantum mechanical world view. This dream will be challenged in this paper. We, of course, know that most scientists are skeptical to philosophy. Still, we can expect that readers find a good linguistic philosophy (i.e. philosophy of language) in quantum mechanics. Quantum Mechanics and the Philosophy of Language: Reconsideration of Traditional Philosophies Aggregation simulated studies on Amyloid β-sheet helix-rich Val-Gly-Gly-Ala-Thr-Thr-Thr-Gly-Val-Thr peptide mimic modulators of α-Synuclein aggregation as a emerging template for drug discovery in α-synucleinopathy interfering amyloidogenesis pathways. There is evidence that the α-synucleinopathies Parkinson’s disease (PD) and the Parkinson variant of multiple system atrophy (MSA-P) overlap at multiple levels. Both disorders are characterized by deposition of abnormally phosphorylated fibrillar α-synuclein within the central nervous system suggesting shared pathophysiological mechanisms. Currently, there is no disease-modifying treatment for MSA. In other senses, it has been previously shown that next-generation active vaccination technology with short peptides, AFFITOPEs®, was effective in two transgenic models of synucleinopathies at reducing behavioral deficits, α-syn accumulation and inflammation. We demonstrate here for the first time a drug discovery platform for the Quantum Mechanics and the Philosophy of drug discovery Language: Reconsideration of Traditional Aggregation simulated studies on Amyloid β-sheet helix-rich Val-Gly-Gly-Ala-Thr-Thr-Thr-Gly-Val-Thr peptide mimic modulators of α-Synuclein aggregation as a emerging template for drug discovery in α-synucleinopathy interfering amyloidogenesis pathways.

Keywords

Aggregation; simulated studies;Amyloid β-sheet; helix-rich;peptide mimic; modulators;
α-Synuclein; aggregation;emerging; template;drug discovery;α-synucleinopathies;interferin;gamyloidogenesis pathways; Quantum Mechanics; Philosophy of Language;

Abstract

An increased occurrence of aromatic residues in natural core sequences has led to widespread conclusions about the crucial role played by these residues in molecular recognition and self-assembly. Comparing the self-assembly of our fully aliphatic designed peptides with natural core sequences would also help to determine the significance and effect of π–π interactions on amyloid formation. The major hallmark of Parkinson’s disease (PD) is the progressive loss of dopaminergic neurons in the substantia nigra pars compacta, leading to the characteristic motor symptoms of resting tremors, bradykinesia and rigidity. The aim of the present study is to give a scaffolding hope recoring chemogenomic machine learning platform of the generation of innovative neuroprotective agents and improve their targetability to conserved binding short linear motif domains that are currently investigated for the treatment of PD in phase I-III clinical trials. The aim of the present study is aldo to in silico discover a gallic acid (GA) (3,4,5-trihydroxybenzoic acid), a benzoic acid derivative that belongs to a group of phenolic compounds known as phenolic acids by employing an array of biophysical. bioinformatic, chemicalinformatic and quantum molecular mechanics techniques to generate an α-syn fibrillation inhibitor to in silico disaggregate preformed α-syn amyloid fibrils. Additionally, by using structure activity relationship data obtained from fourteen structurally similar benzoic acid derivatives, it was determined that the inhibition of α-syn fibrillation by GA is related to the number of hydroxyl moieties and their position on the phenyl ring. GA may represent the starting point for designing new molecules that could be used for the treatment of PD and related disorders by challenging the importance of Oscillation and Asymptotic Behaviour of aromatic Solutions of Nonlinear Two-Dimensional Neutral Delay Difference Systems in amyloidosis aromatic interactions via aliphatic LD6(LAGD), ID3(IVD) and KE7(KLVFFAE) peptides, as a novel GA-biophoric scaffold for the generation of similar self-assembly chemico-lead molecules to amyloid core sequences.

Keywords

Challenging importance; aromatic interactions; amyloidosis;aliphatic;extensively; ultrasmall; peptides;novel biophoric scaffold;computer-aided; generation;similar self-assembly;chemico-lead; molecules; amyloid; core sequences; Oscillation;Asymptotic Behaviour; Solutions; Nonlinear; Two-Dimensional; Neutral Delay; Difference Systems; aliphatic; LD6(LAGD), ID3(IVD);KE7(KLVFFAE); peptides, novel; GA-biophoric scaffold; generation of similar; self-assembly; chemico-lead; molecules; amyloid; core sequences;

Abstract

Topological quantum computation is a promising technique to achieve large-scale, error-corrected computation. Quantum hardware is used to create a large, 3-dimensional lattice of entangled qubits while performing computation requires strategic measurement in accordance with a topological circuit specification. The specification is a geometric structure that defines encoded information and fault-tolerant operations. The compilation of a topological circuit is one important aspect of programming a quantum computer, another is the mapping of the topological circuit into the operations performed by the hardware. Each qubit has to be controlled, and measurement results are needed to propagate encoded quantum information from input to output. Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data.

Keywords

Mapping; Topological; Quantum Circuits; Physical Hardware; In silico; Anticancer Peptide; SVS-1 multipharmacophore; drug-like; efficator; Preceding Membrane; Neutralization; algorithmic approach; biclustering analysis; expression data;

Abstract

Topological quantum computation is a promising technique to achieve large-scale, error-corrected computation. Quantum hardware is used to create a large, 3-dimensional lattice of entangled qubits while performing computation requires strategic measurement in accordance with a topological circuit specification. The specification is a geometric structure that defines encoded information and fault-tolerant operations. The compilation of a topological circuit is one important aspect of programming a quantum computer, another is the mapping of the topological circuit into the operations performed by the hardware. Each qubit has to be controlled, and measurement results are needed to propagate encoded quantum information from input to output. Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed of an Anticancer Peptide SVS-1 multipharmacophore as a potential drug-like efficator in Preceding Membrane Neutralization by Mapping of Topological Quantum Circuits to a Physical Hardware multi-mimotopic algorithmic approach for biclustering analysis of expression data.

Keywords

Mapping; Topological; Quantum Circuits; Physical Hardware; In silico; Anticancer Peptide; SVS-1 multipharmacophore; drug-like; efficator; Preceding Membrane; Neutralization; algorithmic approach; biclustering analysis; expression data;

Abstract

Anticancer peptides (ACPs) are polycationic amphiphiles capable of preferentially killing a widespectrum of cancer cells relative to non-cancerous cells. Their primary mode of action is aninteraction with the cell membrane and subsequent activation of lytic effects, however it remainscontroversial the exact mechanism responsible for this mode of action. It has in previous studies been shown that utilizing zeta potential analyses it was possible to demonstrate the interaction of a small anticancer peptide with membrane modelsystems and cancer cells. Electrostatic interactions have a pivotal role in the cell killing processand in contrast to the AMPs action cell death occurs without achieving full neutralization of themembrane charge. The advent of microarray technology has revolutionized the search for genes that are differentially expressed across a range of cell types or experimental conditions. Traditional clustering methods, such as hierarchical clustering, are often difficult to deploy effectively since genes rarely exhibit similar expression pattern across a wide range of conditions. Web-enabled service called GEMS (Gene Expression Mining Server) for biclustering microarray data where Users may upload expression data and specify a set of criteria.GEMS performs bicluster mining based on a Gibbs sampling paradigm. Here, in Biogenea we have for the first time discovered an In silico designed multi-mimotopic algorithmic approach for biclustering analysis of an Anticancer Peptide SVS-1 multipharmacophore expression data as a potential drug-like efficator in Preceding Membrane Neutralization.

Abstract

Background

Molecular Mechanics (MM) is the method of choice for computational studies of biomolecular systems owing to its modest computational cost, which makes it possible to routinely perform molecular dynamics (MD) simulations on chemical systems of biophysical and biomedical relevance.Abstract: Inflammatory Th1 cells reacting to tissue/myelin derived antigens likely contribute to the pathogenesis of diseases such as multiple sclerosis (MS), rheumatoid arthritis (RA), and psoriasis. One regulatory mechanism that may be useful for treating autoimmune diseases involves an innate second set of Th2 cells specific for portions of the T cell receptor of clonally expanded pathogenic Th1 cells. These Th2 cells are programmed to respond to internally modified V region peptides from the T cell receptor (TCR) that are expressed on the Th1 cell surface in association with major histocompatibility molecules. TB Mobile can now manage a small collection of compounds that can be imported from external sources, or exported by various means such as email or app-to-app inter-process communication. This means that TB Mobile can be used as a node within a growing ecosystem of mobile apps for cheminformatics. It can also cluster compounds and use internal algorithms to help identify potential targets based on. Here, in Biogenea we have for the first time discovered CHARMM additive and polarizable force fields for biophysics and computer-aided drug design rational approach for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

CHARMM additive; polarizable force fields; biophysics; computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide; Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;.molecular dynamics; empirical force field; potential energy function; molecular mechanics;

Abstract

We study two particle quantum walks on one dimensional chain. Probability distribution of two particle quantum walks is dependent on the initial state, and symmetric quantum walk or asymmetric quantum walk is analogous to that of one particle quantum walk. The quantum correlation probability is much different from classical coincidence probability. In this paper the difference reflects quantum interference between two particles as a Quantum Walk of Two Quantum Particles on One computer-aided drug design rational Dimensional System for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

Quantum Walk; Two Quantum Particles; Dimensional System; computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;

Abstract

In weak measurement thought experiment, an ensemble consists of M quantum particles and N states. We observe that separability of the particles is lost, and hence we have fuzzy occupation numbers for the particles in the ensemble. Without sharply measuring each particle state, quantum interferences add extra possible configurations of the ensemble, this explains the Quantum Pigeonhole Principle. This principle adds more entropy to the system; hence the particles seem to have a new kind of correlations emergent from particles not having a single, well-defined state. We formulated the Quantum Pigeonhole Principle in the language of abstract Hilbert spaces, then generalized it to systems consisting of mixed states. This insight into the fundamentals of quantum statistical mechanics could help us understand the interpretation of quantum mechanics more deeply, and possibly have implication on quantum computing and information theory as Computer rational Statistical Mechanics for Weak Measurements and Quantum computer-aided drug design Inseparabilities for the in silico generation of a TCR Peptide Mimetic Pharmacoligand as a potential chemo-modulator in Human Autoimmune Diseases.

Keywords

Statistical Mechanics; Weak Measurements; Quantum Inseparability;computer-aided; drug design; Computer-aided; rational approach; in silico; TCR Peptide Mimetic; Pharmacoligand; chemo-modulator; Human Autoimmune Diseases;Quantum Computing, Copenhagen Interpretation, Quantum Pigeonhole Principle, Quantum Correlation, Information Theory, Quantum Statistical Mechanics, Weak Measurement, Quantum Measurement, Post Selection1.