16 program package (Gaussian inc)
90
Structured Review
Gaussian inc
16 program package
16 Program Package, supplied by Gaussian 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/16+program+package/pm39662504-443-7-11
Average 90 stars, based on 1 article reviews
16 Program Package, supplied by Gaussian 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/16+program+package/pm39662504-443-7-11
Average 90 stars, based on 1 article reviews
16 program package - by Bioz Stars,
2026-11
90/100 stars
Images
Related Articles
other:Article Title: Dual function antioxidant and anti-inflammatory fish maw peptides: Isolation and structure-activity analysis via tandem molecular docking and quantum chemical calculation. Article Snippet: The structure–function relationship of gastrointestinal tract digestion-derived fish maw peptides remains largely unknown.. This study aims to elucidate the active sites and cellular bioactivities of these peptides through molecular docking (MD), density functional theory (DFT) computations, in silico bioinformatic analysis, and in cellulo Caco-2 cell studies.. In silico screening identified 29 non-toxic, non-allergenic, and water-soluble peptides. Article Title: Enhanced light-driven ion transport via graphene oxide composite membranes for ionic power harvesting Article Snippet: In nature, biological active ion transport plays a pivotal role in efficient energy harvesting.. However, replicating this process in artificial systems to achieve comparable performance remains a significant challenge.. Here, we demonstrate a substantial enhancement in light-driven active ion transport by intercalating one-dimensional (1D) carboxymethyl cellulose nanofibers (CNFs) into the layers of aligned two-dimensional (2D) graphene oxide (GO) nanosheets, forming GO composite membranes (GOCMs). Software:Article Title: Design, synthesis, and antiviral activity of fragmented-lapatinib aminoquinazoline analogs towards SARS-CoV-2 inhibition. Article Snippet: The severe impact of COVID-19 on global health and economies highlights the critical need for innovative treatments.. Recently, lapatinib, a drug initially used for breast cancer, has been identified as a potential inhibitor of the main protease (Mpro) of SARS-CoV-2, meriting further investigation.. Utilizing rational design strategies and guided by MD simulations, we developed novel aminoquinazoline analogs based on fragmented lapatinib’s structure. Article Title: Simultaneous Copper and EDTA Ligands Recovery from Electroless Effluent with Metallic Copper and Formaldehyde. Article Snippet: The mass spectra were analyzed by Xcalibur 2.1 software (Thermo Scientific). .. Density functional theory (DFT) calculation was employed to simulate the reaction of Cu(II)-EDTA complex ([EDTA-Cu(II)-OH]3–) and •H with Article Title: Translocation, Transformation, and Phytotoxicity of Sulfadiazine and N 4 -Acetylsulfadiazine in Rice Plants. Article Snippet: This study investigates the uptake, biotransformation, and phytotoxicity of sulfadiazine (SDZ) and its acetyl derivative N4-acetylsulfadiazine (NASDZ) in rice.. Results showed that rice was more tolerant to NASDZ, with lower malondialdehyde and reactive oxygen species levels but higher antioxidant enzyme activities (SOD, POD, and CAT).. The maximum accumulations of SDZ in roots and shoots were 19.3 ± 1.0 and 3.6 ± 1.1 μg/g, while NASDZ were 18.6 ± 2.5 and 3.5 ± 1.4 μg/g, respectively. Article Title: Computational analysis of zoanthamine alkaloids from Zoanthus sp. as potential DKK1 and GSK-3β inhibitors for osteoporosis therapy via Wnt signaling Article Snippet: Geometry optimizations and frequency calculations for the molecular structures of the compounds were conducted using DFT at the B3LYP/6–31 G (d, p) level in the gas phase, utilizing the Gaussian 16 software suite (Gaussian Inc.; Wallingford, CT, USA). .. Geometry optimizations and frequency calculations for the molecular structures of the compounds were conducted using DFT at the B3LYP/6–31 G (d, p) level in the gas phase, utilizing the Article Title: Quantum Mechanical Spectral Analysis and Aldose Reductase Inhibition Evaluation of Synthetic New Pyrrolopyrazinones Article Snippet: Preliminary conformational searches were performed using the Merck molecular force field (MMFF) molecular mechanics model with an energy window of 10 kJ/mol in Spartan’18 (Wave function Inc., Irvine, CA, USA). .. All conformers with a Boltzmann population >1% were selected and geometrically optimized by density functional theory (DFT) at the B3LYP/6-31G(d,p) level in the gas phase using Functional Assay:Article Title: Simultaneous Copper and EDTA Ligands Recovery from Electroless Effluent with Metallic Copper and Formaldehyde. Article Snippet: The mass spectra were analyzed by Xcalibur 2.1 software (Thermo Scientific). .. Density functional theory (DFT) calculation was employed to simulate the reaction of Cu(II)-EDTA complex ([EDTA-Cu(II)-OH]3–) and •H with Article Title: Quantum Mechanical Spectral Analysis and Aldose Reductase Inhibition Evaluation of Synthetic New Pyrrolopyrazinones Article Snippet: Preliminary conformational searches were performed using the Merck molecular force field (MMFF) molecular mechanics model with an energy window of 10 kJ/mol in Spartan’18 (Wave function Inc., Irvine, CA, USA). .. All conformers with a Boltzmann population >1% were selected and geometrically optimized by density functional theory (DFT) at the B3LYP/6-31G(d,p) level in the gas phase using |