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Influence of the internal degrees of freedom of coronene molecules on the nonlinear dynamics of a columnar chain.
Publication Type: Academic Journal
Source(s): Physical review. E [Phys Rev E] 2023 May; Vol. 107 (5-1), pp. 054216.
Abstract: The nonlinear dynamics of a one-dimensional molecular crystal in the form of a chain of planar coronene molecules is analyzed. Using molecular dynamics, it is shown that a chain of coronene molecules supports acoustic solitons, rotobreathers, and discr...
Intrinsic nonlinear dynamics drive single-species systems.
Publication Type: Academic Journal
Source(s): Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2022 Nov; Vol. 119 (44), pp. e2209601119. Date of Electronic Publication: 2022 Oct 24.
Abstract: The importance of oscillations and deterministic chaos in natural biological systems has been discussed for several decades and was originally based on discrete-time population growth models (May 1974). Recently, all types of nonlinear dynamics were sh...
A Nonlinear Dynamic Approach of the Notion of Interaction.
Publication Type: Academic Journal
Source(s): Integrative psychological & behavioral science [Integr Psychol Behav Sci] 2023 Sep; Vol. 57 (3), pp. 758-775. Date of Electronic Publication: 2022 Dec 21.
Abstract: Although it is not so obvious reading many of the interactionist works, interactionist theories can be tightly linked with a nonlinear dynamic approach of the psychological and social processes. The mathematical theory of dynamic systems (DST) could of...
AI-Based Homology Modelling of Fatty Acid Transport Protein 1 Using AlphaFold: Structural Elucidation and Molecular Dynamics Exploration.
Publication Type: Academic Journal
Source(s): Biomolecules [Biomolecules] 2023 Nov 20; Vol. 13 (11). Date of Electronic Publication: 2023 Nov 20.
Abstract: Fatty acid transport protein 1 (FATP1) is an integral transmembrane protein that is involved in facilitating the translocation of long-chain fatty acids (LCFA) across the plasma membrane, thereby orchestrating the importation of LCFA into the cell. FAT...
Reactive Molecular Dynamics Simulations of Polystyrene Pyrolysis.
Publication Type: Academic Journal
Source(s): International journal of molecular sciences [Int J Mol Sci] 2023 Nov 16; Vol. 24 (22). Date of Electronic Publication: 2023 Nov 16.
Abstract: Polymers' controlled pyrolysis is an economical and environmentally friendly solution to prepare activated carbon. However, due to the experimental difficulty in measuring the dependence between microstructure and pyrolysis parameters at high temperatu...
Study of the weak interaction mechanism of ovalbumin and caffeic acid using fluorescence spectroscopy and molecular dynamics simulation.
Publication Type: Academic Journal
Source(s): Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2023 Nov 15; Vol. 301, pp. 122966. Date of Electronic Publication: 2023 Jun 08.
Abstract: With the increasing demand for functional foods, the study on binding of active molecules and ovalbumin (OVA) via weak interaction has attracted widespread attention. In this work, the interaction mechanism of OVA and caffeic acid (CA) was revealed usi...
Molecular insights into the effects of focused ultrasound mechanotherapy on lipid bilayers: Unlocking the keys to design effective treatments.
Publication Type: Academic Journal
Source(s): Journal of colloid and interface science [J Colloid Interface Sci] 2023 Nov 15; Vol. 650 (Pt B), pp. 1201-1210. Date of Electronic Publication: 2023 Jul 13.
Abstract: Administration of focused ultrasounds (US) represents an attractive complement to classical therapies for a wide range of maladies, from cancer to neurological pathologies, as they are non-invasive, easily targeted, their dosage is easy to control, and...
A Spectroscopic and Molecular Dynamics Study on the Aggregation Properties of a Lipopeptide Analogue of Liraglutide, a Therapeutic Peptide against Diabetes Type 2.
Publication Type: Academic Journal
Source(s): Molecules (Basel, Switzerland) [Molecules] 2023 Nov 11; Vol. 28 (22). Date of Electronic Publication: 2023 Nov 11.
Abstract: The pharmacokinetics of peptide drugs are strongly affected by their aggregation properties and the morphology of the nanostructures they form in their native state as well as in their therapeutic formulation. In this contribution, we analyze the aggre...
Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation.
Publication Type: Academic Journal
Source(s): Journal of molecular modeling [J Mol Model] 2023 Nov 11; Vol. 29 (12), pp. 367. Date of Electronic Publication: 2023 Nov 11.
Abstract: Context: BTK is a critical regulator involved in the proliferation, differentiation, and apoptosis of B cells. BTK inhibitors can effectively alleviate various diseases such as tumors, leukemia, and asthma. During this study, a range of novel BTK inhib...
3D-QSAR Combination with Molecular Dynamics Simulations to Effectively Design the Active Ryanodine Receptor Agonists against Spodoptera frugiperda .
Publication Type: Academic Journal
Source(s): Journal of agricultural and food chemistry [J Agric Food Chem] 2023 Nov 08; Vol. 71 (44), pp. 16504-16520. Date of Electronic Publication: 2023 Oct 30.
Abstract: Computer-aided molecular modeling was applied to design a series of Spodoptera frugiperda RyR agonists. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were used to generate 3D-QSAR models. MD...