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gromacs 2021 5 open source software package (Molecular Dynamics Inc)

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Molecular Dynamics Inc gromacs 2021 5 open source software package
Gromacs 2021 5 Open Source Software Package, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/open-source+software/2021+3+gromacs/pmc12967774-101-8-0
Average 86 stars, based on 1 article reviews

gromacs 2021 5 open source software package - by Bioz Stars, 2026-10

86/100 stars

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Article Title: In vitro anti-parasitic effects of scorpion peptides Smp24 and Smp43 on Trichinella spiralis: Toxicity, ultrastructural alterations, molecular docking, and gene expression.
Article Snippet: Trichinella spiralis is a zoonotic nematode responsible for trichinellosis, a disease with significant public health and economic implications.. The current treatment of trichinellosis has limited efficacy, so the development of novel therapeutic agents is essential for effective parasite control.. Scorpion venoms contain active compounds, including antimicrobial peptides (AMPs), which have efficacy against a variety of microbes principally through membrane destruction.

Article Title: Equilibrium and non-equilibrium thermodynamics in drug repurposing: Machine learning-guided discovery of high-affinity WEE1 kinase inhibitors.
Article Snippet: WEE1 kinase represents a promising therapeutic target in oncology due to its critical role in cell cycle checkpoint regulation.. Traditional drug discovery for WEE1 inhibitors has been constrained by the time and resource demands of conventional screening.. Here, we integrate machine learning with equilibrium and non-equilibrium thermodynamic analyses to identify potential WEE1 inhibitors from FDA-approved drug libraries.

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Article Title: Countering postoperative immune suppression with a self-assembling dendritic cell nanovaccine
Article Snippet: Molecular dynamics simulations : Initial peptide conformations were generated via the PEP-FOLD4 web server ( https://bioserv.rpbs.univ-paris-diderot.fr/services/PEP-FOLD4/ ) [ ]. .. Molecular dynamics simulations were implemented in GROMACS 2021.6 using the CHARMM36 force field with TIP3P explicit solvent [ ]. ..

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Article Title: Supramolecular strategy for compartment pathogen clearance and immuno-metabolic homeostasis to treat periodontitis.
Article Snippet: .. Molecular dynamics simulations were performed using GROMACS 2021.7 software. ..

Article Title: Molecular interactions between curcumin and diverse-source type Ⅰ/II gelatins: Complex fabrication and utilization in pickering emulsion systems
Article Snippet: This study systematically compared the interactions between gelatins derived from different collagen sources (fish and bovine, corresponding to type I and type II collagen) and curcumin (Cur), focusing on the structural and interfacial properties of the resulting complexes.. Four gelatin-Cur complexes (fish/bovine type I and II) were prepared via pH cycling, all achieving encapsulation efficiencies exceeding 80%.. Particle size and zeta potential analysis showed that type I gelatin (FGI: 632.51 nm, − 18.53 mV; BGI: 664.47 nm, − 17.22 mV) had smaller particle sizes and higher absolute zeta potentials than type II gelatin (FGII: 747.13 nm, − 16.69 mV; BGII: 764.13 nm, − 15.02 mV).

Article Title: Structural and mechanistic insights into the VP14460-VP14465 effector-immunity module of the Vibrio parahaemolyticus type VI secretion system.
Article Snippet: .. 421 422 Molecular-dynamics simulations 423 The GROMACS2021.5 software package is utilized for conducting molecular dynamics simulations of 424 protein-ligand interactions, employing the Amber14sb force field. ..

Article Title: Characterization and Identification of Potential Allergenic Proteins in Sophora japonica L. Pollen.
Article Snippet: Sophora japonica L. pollen (SJP) is an emerging cause of urban seasonal allergies such as asthma and rhinitis.. This study systematically evaluated the allergenicity of SJP using both in vivo and in vitro experiments.. In vivo, a mouse model was employed in which SJP induced typical allergic symptoms, including sneezing and rubbing behavior, elevated serum IgE and IL-4 levels, and reduced IFN-γ levels.