gaussian 16 program package (Molecular Dynamics Inc)
90
Structured Review
Molecular Dynamics Inc
gaussian 16 program package
Gaussian 16 Program Package, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/16+program+package/gaussian+16/pm38410826-110-39-52
Average 90 stars, based on 1 article reviews
Gaussian 16 Program Package, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/16+program+package/gaussian+16/pm38410826-110-39-52
Average 90 stars, based on 1 article reviews
gaussian 16 program package - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Ion Valency as a Molecular Switch for Salt-Resistant Underwater Adhesion. Article Snippet: .. [22] Molecular Dynamics and Quantum Mechanics Simulations—Quantum Mechanical Analysis: Quantum Mechanical calculations were performed with the Article Title: MXene-Mediated Cellulose Conductive Hydrogel with Ultrastretchability and Self-Healing Ability. Article Snippet: .. Molecular dynamics (MD) simulation: MD simulation was performed by using Article Title: Design, synthesis and biological evaluation of 4-arylamino-pyrimidine derivatives as focal adhesion kinase inhibitors. Article Snippet: A novel series of 4-arylamino-pyrimidine derivatives were designed and synthesized as focal adhesion kinase (FAK) inhibitors under the strategy of structure-based drug design.. Most compounds performed excellent antiproliferative activity against U87-MG cells.. Especially, compounds 8d and 9b revealed the highest activity with IC50 values of 0.975 μM and 1.033 μM, which was much potent than the positive control TAE-226 (IC50 = 2.659 μM). Article Title: Development of Defect Structure in Shock Loaded Two-Phase Gradient Nanograined Fe95Ni05 Article Snippet: Molecular dynamics study of the influence of phase distribution on the response of two-phase nanocrystalline Fe95Ni05 samples with a gradient grained structure under shock loading was carried out.. It was shown that the propagation of a shock wave causes direct and reverse FCC-BCC-FCC phase transformations in grains with the FCC structure, BCC-FCC/HCP phase transformations in lamellas with the BCC structure, as well as the nucleation of the HCP phase.. The shock wave and the wave reflected from the rear surface initiated transformation of a significant part of the sample into the HCP phase. Article Title: Theoretical Modeling of the Redox Thermodynamics of Nucleic Acid Building Blocks in the Condensed Phase. Article Snippet: .. All electronic structure calculations were performed using the Article Title: Virtual screening and activity evaluation of novel ecdysone analogues targeting overlapping binding pockets in Lepidoptera ecdysone receptor Article Snippet: The ecdysone receptor (EcR/USP) plays a vital role in regulating molting and metamorphosis in insects, rendering it an attractive green target for developing novel insect growth regulators (IGRs).. In this study, the ligand pharmacophore model S1&S2 and the Combine active pockets were constructed on the basis of the two different ligand-binding pockets of Lepidoptera EcR.. A multi-level virtual screening of the SPECS database was performed, using pesticide-likeness rule and molecular docking, to obtain 13 screening compounds. Functional Assay:Article Title: On-surface synthesis and characterization of polyynic carbon chains. Article Snippet: .. The Tersoff-Hamann method [38 ] was used to obtain the simulated STM images. ωB97XD exchangecorrelation functional [39 ] in conjunction with def2-TZVP [40 ] basis sets was used for the electronic HOMO–LUMO gaps of the C14 polyyne using the Binding Assay:Article Title: Design, synthesis and biological evaluation of 4-arylamino-pyrimidine derivatives as focal adhesion kinase inhibitors. Article Snippet: A novel series of 4-arylamino-pyrimidine derivatives were designed and synthesized as focal adhesion kinase (FAK) inhibitors under the strategy of structure-based drug design.. Most compounds performed excellent antiproliferative activity against U87-MG cells.. Especially, compounds 8d and 9b revealed the highest activity with IC50 values of 0.975 μM and 1.033 μM, which was much potent than the positive control TAE-226 (IC50 = 2.659 μM). Article Title: Virtual screening and activity evaluation of novel ecdysone analogues targeting overlapping binding pockets in Lepidoptera ecdysone receptor Article Snippet: The ecdysone receptor (EcR/USP) plays a vital role in regulating molting and metamorphosis in insects, rendering it an attractive green target for developing novel insect growth regulators (IGRs).. In this study, the ligand pharmacophore model S1&S2 and the Combine active pockets were constructed on the basis of the two different ligand-binding pockets of Lepidoptera EcR.. A multi-level virtual screening of the SPECS database was performed, using pesticide-likeness rule and molecular docking, to obtain 13 screening compounds. other:Article Title: Size dependence of optical nonlinearity for H-capped carbon chains, H-(CC) n -H ( n = 3-15): analysis of its nature and prediction for long chains. 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