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Molecular Dynamics Inc gromacs 4 6 2 simulation software package
Gromacs 4 6 2 Simulation 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/simulation+software+packages/gromacs/us12461109-1109-11-0
Average 86 stars, based on 1 article reviews
gromacs 4 6 2 simulation software package - by Bioz Stars, 2026-10
86/100 stars

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Article Title: Advancing the CL&Pol Polarizable Force Field for Accurate Modeling of Mg 2+ , Ca 2+ , and Zn 2+ Electrolytes.
Article Snippet: Divalent cations such as Mg2+, Ca2+, or Zn2+ are promising candidates for powerful and affordable post-Li batteries due to their high natural abundance and an expected two-electron transfer per charge carrier.. But an accurate representation of divalent cations in electrolytes by molecular dynamics simulations remains challenging due to the effects of their high charge density.. For ionic systems such as the ones studied here, a molecular interaction model with explicit polarization terms, using Drude induced dipoles, largely improves the representation of equilibrium and transport properties when compared to fixed-charge models.

Article Title: Salidroside-loaded stem cell-derived artificial nanovesicles in hydrogel microneedles alleviate inflammation and enhance diabetic wound regeneration
Article Snippet: Molecular dynamics (MD) simulations were performed using GROMACS to systematically evaluate the structural stability of four target proteins (RIG-I, CHUK, PLCG2, and TRIM25) in complex with salidroside (RIG-I result shown in B).

Article Title: Tandem Duplication-Driven Neofunctionalization of UDP-Glycosyltransferases Shapes the Diversification of Triterpenoid Saponins in the Cucurbitaceae.
Article Snippet: Molecular dynamics (MD) simulations were performed using GROMACS v2021.3.

Article Title: Astragaloside II suppresses colorectal cancer progression by upregulating LGALS4 expression.
Article Snippet: 1 Department of Proctology, Xianyang City No.1 People’s Hospital, Xianyang 712000, Shaanxi Province, China 2 School of Public Health, Shaanxi University of Chinese Medicine, Xianyang 712046, Shaanxi Province, China 3 Department of Proctology, The Second Affiliated Hospital of ShaanxiUniversity of Traditional Chinese Medicine, No. 831 Longtaiguan Road, Fengxi New City, Xixian New District, Xianyang 712000, Shaanxi Province, China Abstract This study investigates the inhibitory effect of astragaloside II (AGS-II) on colorectal cancer (CRC) progression and elucidates the underlying mechanism involving LGALS4.. The effects of AGS-II on proliferation, migration, and apoptosis of CRC cells were assessed using cell counting kit-8, colony formation, scratch wound, and flow cytometry assays.. Potential targets were screened through integrated bioinformatics analysis and validated via RT-qPCR and Western blot.

Article Title: Tibetan medicine Siwei Zhixie Mutang Powder ameliorates ulcerative colitis by suppressing JAK2/STAT3 and NF-κB signaling.
Article Snippet: Ethnopharmacological relevance: Siwei Zhixie Mutang Powder (SZMP) is a traditional Tibetan herbal formula widely used for gastrointestinal disorders, including enteritis, colitis, abdominal pain, diarrhea, and dysentery.. Since ulcerative colitis (UC) is a chronic inflammatory disorder of the colon within the broader spectrum of intestinal inflammatory diseases, the traditional use of SZMP provides an ethnopharmacological basis for investigating its effects in experimental colitis.. However, its key bioactive constituents and underlying molecular mechanisms remain poorly defined.

Article Title: Lapatinib induces ferroptosis in osteosarcoma via the SLC1A5-GPX4 axis
Article Snippet: Molecular dynamics simulations of the SLC1A5-Lapatinib complex were performed using the GROMACS 2025.2 package.



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