gaussian 16 software package 62 molecular dynamics simulations (Molecular Dynamics Inc)
86
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Molecular Dynamics Inc
gaussian 16 software package 62 molecular dynamics simulations
Gaussian 16 Software Package 62 Molecular Dynamics Simulations, 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/16+simulation+software/gaussian/pm40878658-107-8-12
Average 86 stars, based on 1 article reviews
Gaussian 16 Software Package 62 Molecular Dynamics Simulations, 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/16+simulation+software/gaussian/pm40878658-107-8-12
Average 86 stars, based on 1 article reviews
gaussian 16 software package 62 molecular dynamics simulations - by Bioz Stars,
2026-11
86/100 stars
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Software:Article Title: A detailed DFT inspection on the trapping of aspirin from drinking water using B 12 N 12 nanocage. Article Snippet: .. NCI (Non-Covalent interactions) 56 and NBO (natural bond orbital) 57 analyses were performed to characterize non-covalent interactions and charge transfer between the monomers utilizing the Multiwfn 3.6 58 (http://sobereva.com/multiwfn/), VMD (Visual Molecular Dynamics) 1.9.4 59, and Article Title: Experimental the cardiac protective mechanism of YangxinDingji capsule against arrhythmia based on metabolomics and network pharmacology. Article Snippet: .. Molecular dynamics simulations were performed using Article Title: 2-Aminothiophene derivatives reduce resistance to fluoroquinolones in Staphylococcus aureus strains which overexpress NorA and MepA efflux pumps. Article Snippet: In response to the growing threat of antibiotic resistance, this study aimed to 31 identify novel compounds capable of modulating and/or even restoring antibiotic efficacy 32 by inhibiting bacterial efflux pumps.. Thirteen 2-aminothiophene (2-AT) derivatives were 33 synthesized and tested against Staphylococcus aureus strains overexpressing NorA and 34 MepA pumps, which confer resistance to fluoroquinolones.. Although the 2-ATs 35 displayed little inherent antibacterial activity, several—particularly compounds P4, P7, 36 and P8—significantly potentiated the effects of norfloxacin, ciprofloxacin, and ethidium 37 bromide (EtBr), reducing their Minimum Inhibitory Concentrations (MICs) by up to 38 fourfold. Article Title: In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents. Article Snippet: .. Molecular dynamics (MD) simulations utilizing Article Title: In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents Article Snippet: .. Molecular dynamics (MD) simulations utilizing Article Title: In Silico ApoE Isoform Interactions with Methylmercury (MeHg) and In Vivo MeHg Intoxication Effects on Epididymal White Fat Tissue and Liver Function in Young ApoE Knockout Mice. Article Snippet: .. An 8Å cutoff radius was applied in the region of interest for each protein using Visual Molecular Dynamics (VMD) Article Title: Cosolvent Electrolyte Design for Li-S Batteries: Suppressing the Shuttle Effect via Phase Separation. Article Snippet: Lithium–sulfur batteries are promising candidates for next-generation energy storage due to their high energy density and low cost.. However, their commercialization is hindered by poor cycling performance caused by the polysulfide shuttle effect.. While strategies such as physical barriers or chemical adsorption have been proposed, they inevitably introduce inactive components, reducing energy density. 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. Construct:Article Title: In Silico ApoE Isoform Interactions with Methylmercury (MeHg) and In Vivo MeHg Intoxication Effects on Epididymal White Fat Tissue and Liver Function in Young ApoE Knockout Mice. Article Snippet: .. An 8Å cutoff radius was applied in the region of interest for each protein using Visual Molecular Dynamics (VMD) Functional Assay:Article Title: In Silico ApoE Isoform Interactions with Methylmercury (MeHg) and In Vivo MeHg Intoxication Effects on Epididymal White Fat Tissue and Liver Function in Young ApoE Knockout Mice. Article Snippet: .. An 8Å cutoff radius was applied in the region of interest for each protein using Visual Molecular Dynamics (VMD) Article Title: Cosolvent Electrolyte Design for Li-S Batteries: Suppressing the Shuttle Effect via Phase Separation. Article Snippet: Lithium–sulfur batteries are promising candidates for next-generation energy storage due to their high energy density and low cost.. However, their commercialization is hindered by poor cycling performance caused by the polysulfide shuttle effect.. While strategies such as physical barriers or chemical adsorption have been proposed, they inevitably introduce inactive components, reducing energy density. Binding Assay: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. |
