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Mutual Information in Molecular and Macromolecular Systems
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Farnesol-Containing Macromolecular Systems for Antibiofilm Strategies
Published 2020-05-01“…Recently, an increasing interest in farnesol encapsulation or loading in polymeric materials may be noted due to the prolonged action of the active macromolecular systems. In this short review, we present an overview of methods leading to improved interactions between farnesol and microbial biofilms.…”
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Green chemistry and sustainable technology : biological, pharmaceutical, and macromolecular systems /
Published 2021“…"Taking an interdisciplinary approach, this new volume, Green Chemistry and Sustainable Technology: Biological, Pharmaceutical, and Macromolecular Systems, brings together innovative research, new concepts, and novel developments in the application of new tools in green chemistry and sustainable technology. …”
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Anomalous Dynamics in Macromolecular Liquids
Published 2022-02-01“…In this study, we analyze the behavior of the simplest but most realistic macromolecular system that displays anomalous dynamics, i.e., a melt of short homopolymer chains, starting from molecular dynamics simulation trajectories. …”
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Multi-node parallelization performance of first-principles calculations
Published 2019“…Quantum ESPRESSO (QE) is a computer simulation package based on Density Functional Theory (DFT) for calculating electronic and structural properties of a material at ground state, which gives an excellent balance of accuracy and computational cost. For a macromolecular system with a large number of atoms, it takes several hours to execute even a simple calculation. …”
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Structural Features Guiding the Design of Liquid-Crystalline Elastomeric Fluorescent Force Sensors
Published 2020-04-01“…In this way, this kind of macromolecular system can transduce mechanical events into detectable and processable optical signals, thus, having great potential as optical force sensors. …”
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MacSyFinder v2: Improved modelling and search engine to identify molecular systems in genomes
Published 2023-03-01“…Complex cellular functions are usually encoded by a set of genes in one or a few organized genetic loci in microbial genomes. Macromolecular System Finder (MacSyFinder) is a program that uses these properties to model and then annotate cellular functions in microbial genomes. …”
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Proteinlike dynamical transition of hydrated polymer chains
Published 2021-02-01“…Our results confirm the generality of the dynamical transition in macromolecular systems in aqueous environments, independently of the internal polymer topology.…”
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Polymer-Based Hybrid Nanoarchitectures for Cancer Therapy Applications
Published 2022-07-01Get full text
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Oligothiophene-Naphthalimide Hybrids Connected through Rigid and Conjugated Linkers in Organic Electronics: An Overview
Published 2021-06-01“…The possibility of incorporating these donor-acceptor assemblies into macromolecular structures is also addressed, and some innovative applications for these macromolecular systems, such as the degradation of organic pollutants in aqueous media, are also presented.…”
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Characteristic Structural Knowledge for Morphological Identification and Classification in Meso-Scale Simulations Using Principal Component Analysis
Published 2021-08-01“…Meso-scale simulations have been widely used to probe aggregation caused by structural formation in macromolecular systems. However, the limitations of the long-length scale, resulting from its simulation box, cause difficulties in terms of morphological identification and insufficient classification. …”
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MicroRNA Expression is Associated with Sepsis Disorders in Critically Ill Polytrauma Patients
Published 2018-12-01“…From a molecular viewpoint, microRNAs are one of the most complex macromolecular systems due to the numerous modular reactions and interactions that they are involved in. …”
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The Influence of Constraints on Gelation in a Controlling/Living Copolymerization Process
Published 2023-01-01“…We developed a simple model of the copolymerization process in the formation of crosslinked macromolecular systems. A living copolymerization was carried out for free chains, in bulk and in a slit, as well as for grafted chains in a slit. …”
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Charge symmetry broken complex coacervation
Published 2020-12-01“…Liquid-liquid phase separation has emerged as one of the important paradigms in the chemical physics as well as biophysics of charged macromolecular systems. We elucidate an equilibrium phase separation mechanism based on charge regulation, i.e., protonation-deprotonation equilibria controlled by pH, in an idealized macroion system which can serve as a proxy for simple coacervation. …”
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Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening
Published 2023-08-01“…Situated at the interface between small molecules and larger macromolecular systems, they pose a difficult challenge for computational methods. …”
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