SHAKE34 was performed on all bonds including hydrogen with the AMBER default tolerance of 10−5 Å for NVT and 10−6 Å for NVE. Non-bonded interactions were calculated directly up to 8 Å. Beyond 8 Å, electrostatic interactions were treated with cubic spline switching and the particle-mesh Ewald approximation35 in explicit solvent, with direct sum tolerances of 10−5 for NVT or 10−6 for NVE. A continuum model correction for energy and pressure was applied to long-range van der Waals interactions. The production timesteps were 2 fs for NVT and 1 fs for NVE.
Amber
It enables researchers to easily locate protocols from literature, preprints, and patents, and provides AI-powered comparisons to help identify the best protocols and products for their needs.
Amber's cutting-edge technology simplifies the research process, streamlining workflows and improving efficiency.
Most cited protocols related to «Amber»
for lipids16 (link),17 (link) and the CHARMM TIP3P water model.43 (link)−45 (link) To get better sampling and check the convergence, five independent
MD simulations were performed for each bilayer system using NAMD,
GROMACS, AMBER, and OpenMM. The simulation temperature was maintained
above the transition temperature of each bilayer: 300.0 (POPS), 303.15
(DOPC/POPC), 310.0 (POPE), and 323.15 K (DPPC/PSM). In addition, the
pressure was maintained at 1 bar. PBC were employed for all simulations,
and the particle mesh Ewald (PME) method30 (link) was used for long-range electrostatic interactions. The simulation
time step was set to 2 fs in conjunction with the SHAKE algorithm46 (link) to constrain the covalent bonds involving hydrogen
atoms for all programs except GROMACS in which the LINCS algorithm47 (link) was used. After the standard Membrane
Builder minimization and equilibration steps, the production
run of each simulation was performed for 250 ns. The optimal parameters
were determined using the most recent version of each program (NAMD
2.9, GROMACS 5.0, AMBER14, and OpenMM 6.2), such that the use of previous
versions can cause some problems. For example, the semi-isotropic
pressure coupling method was not implemented until version 6.2 of
OpenMM. The individual simulation protocols that we tested for each
MD program are summarized in
Most recents protocols related to «Amber»
Example 19
The above silk solutions were transformed to a silk powder through lyophilization to remove bulk water and chopping to small pieces with a blender. pH was adjusted with sodium hydroxide. Low molecular weight silk (−25 kDa) was soluble while high molecular weight silk (−60 kDa) was not.
The lyophilized silk powder can be advantageous for enhanced storage control ranging from 10 days to 10 years depending on storage and shipment conditions. The lyophilized silk powder can also be used as a raw ingredient in the pharmaceutical, medical, consumer, and electronic markets. Additionally, lyophilized silk powder can be re-suspended in water, HFIP, or an organic solution following storage to create silk solutions of varying concentrations, including higher concentration solutions than those produced initially.
In an embodiment, aqueous pure silk fibroin-based protein fragment solutions of the present disclosure comprising 1%, 3%, and 5% silk by weight were each dispensed into a 1.8 L Lyoguard trays, respectively. All 3 trays were placed in a 12 ft2 lyophilizer and a single run performed. The product was frozen with a shelf temperature of ≤−40° C. and held for 2 hours. The compositions were then lyophilized at a shelf temperature of −20° C., with a 3 hour ramp and held for 20 hours, and subsequently dried at a temperature of 30° C., with a 5 hour ramp and held for about 34 hours. Trays were removed and stored at ambient conditions until further processing. Each of the resultant lyophilized silk fragment compositions were able to dissolve in aqueous solvent and organic solvent to reconstitute silk fragment solutions between 0.1 wt % and 8 wt %. Heating and mixing were not required but were used to accelerate the dissolving rate. All solutions were shelf-stable at ambient conditions.
In an embodiment, an aqueous pure silk fibroin-based protein fragment solution of the present disclosure, fabricated using a method of the present disclosure with a 30 minute boil, has a molecular weight of about 57 kDa, a polydispersity of about 1.6, inorganic and organic residuals of less than 500 ppm, and a light amber color.
In an embodiment, an aqueous pure silk fibroin-based protein fragment solution of the present disclosure, fabricated using a method of the present disclosure with a 60 minute boil, has a molecular weight of about 25 kDa, a polydispersity of about 2.4, inorganic and organic residuals of less than 500 ppm, and a light amber color.
Example 125
Methyl 4-((5-(benzyloxy)-2-methoxyphenyl)(ethyl)amino)butanoate (184). 5-(Benzyloxy)-N-ethyl-2-methoxyaniline (146) (0.681 g, 2.65 mmol), DIEA (0.92 mL, 5.3 mmol), and methyl 4-iodobutyrate (0.72 mL, 5.3 mmol) in DMF (5 mL) were stirred at 70° C. for 5 days. The reaction mixture was cooled to rt, diluted with EtOAc (60 mL), washed with water (4×50 mL), brine (75 mL), dried over Na2SO4 and evaporated. The residue was purified by chromatography on a silica gel column (2.5×30 cm bed, packed with CHCl3), eluant: 5% MeOH in CHCl3 to get compound 184 (0.72 g, 76%) as a dark amber oil.
Methyl 4-(ethyl(5-hydroxy-2-methoxyphenyl)amino)butanoate (186). Ester 184 (0.72 g, 2.0 mmol) was stirred under reflux with 6 mL of water and 6 mL of conc HCl for 1.5 hrs and then evaporated to dryness to give acid 185 as a brown gum. The crude acid was dissolved in 50 mL of methanol containing 1 drop (cat.) of methanesulfonic acid ant the solution was kept for 2 hrs at rt. After that the mixture was concentrated in vacuum and the residue was mixed with 20 mL of saturated NaHCO3. The product was extracted with EtOAc (3×40 mL). The extract was washed with brine (40 mL), dried over Na2SO4 and evaporated. The residue was purified by chromatography on a silica gel column (2.5×30 cm bed, packed with CHCl3), eluant: 5% MeOH in CHCl3 to get compound 186 (0.444 g, 83%) as a brown oil.
N-(6-(dimethylamino)-9-(4-(ethyl(4-methoxy-4-oxobutyl)amino)-2-hydroxy-5-methoxyphenyl)-3H-xanthen-3-ylidene)-N-methylmethanaminium chloride (187). To a stirred suspension of tetramethylrhodamine ketone 101 (0.234 g, 0.830 mmol) in 10 mL of dry chloroform was added oxalyl chloride (72 μL, 0.82 mmol) upon cooling to 0-5° C. The resulting red solution was stirred for 0.5 h at 5° C., and the solution of compound 186 (0.222 g, 0.831 mmol) in dry chloroform (5 mL) was introduced. The reaction was allowed to heat to rt, stirred for 72 h, diluted with CHCl3 (100 mL and washed with sat. NaHCO3 solution (2×30 mL) The organic layer was extracted with 5% HCl (3×25 mL). The combined acid extract was washed with CHCl3 (2×15 mL; discarded), saturated with sodium acetate and extracted with CHCl3 (5×30 mL). The extract was washed with brine (50 mL), dried over Na2SO4 and evaporated. The crude product was purified by chromatography on silica gel column (2×50 cm bed, packed with CHCl3/MeOH/AcOH/H2O (100:20:5:1)), eluant: CHCl3/MeOH/AcOH/H2O (100:20:5:1) to give the product 187 (0.138 g, 29%) as a purple solid.
4-((4-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-5-hydroxy-2-methoxyphenyl)(ethyl)amino)butanoate (188). Methyl ester 187 (0.136 g, 0.240 mmol) was dissolved in 5 mL of 1M KOH (5 mmol). The reaction mixture was kept at rt for 1.5 hrs and the acetic acid (1 mL) was added. The mixture was extracted with CHCl3 (4×30 mL), and combined extract was washed with brine (20 mL), filtered through the paper filter and. The crude product was purified by chromatography on silica gel column (2×50 cm bed, packed with MeCN/H2O (4:1)), eluant: MeCN/H2O/AcOH/(4:1:1) to give the product 188 (0.069 g, 98%) as a purple solid.
N-(6-(dimethylamino)-9-(4-((4-(2,5-dioxopyrrolidin-1-yloxy)-4-oxobutyl)(ethyl)amino)-2-hydroxy-5-methoxyphenyl)-3H-xanthen-3-ylidene)-N-methylmethanaminium chloride (189). To a solution of the acid 188 (69 mg, 0.12 mmol) in DMF (2 mL) and DIEA (58 μL, 0.33 mmol) was added N-hydroxysuccinimide trifluoroacetate (70 mg, 0.33 mmol). The reaction mixture was stirred for 30 min, diluted with chloroform (100 mL) and washed with water (5×50 mL), brine (50 mL), filtered through paper and concentrated in vacuum. The crude product was purified by precipitation from CHCl3 solution (5 mL) with ether (20 mL) to give compound 189 (55 mg, 67%) as a purple powder.
Example 1
- (a) 100 mg of carmustine was dissolved in sufficient quantity (q.s. to 1 mL) of polysorbate 80 NF surfactant, under inert (nitrogen) gas purging.
- (b) The solution obtained in step (a) was aseptically filtered (sterile 0.22 micron filter) under inert (nitrogen) gas purging to obtain a sterile product.
- (c) The solution obtained in step (b) was filled into a sterile amber coloured type-I glass vial.
The stability of the formulation was tested after 3 months of storage at 2-8° C. The results are provided in Table 2 below.
Example 7
65% coconut oil, 20% rice bran oil, 10% palm oil, 5% castor oil.
100% KOH, 5% KCl (KCl based on oils weight)
Semi hard translucent amber colored bars. 2.5 kg/cm2 a few days after unmolding. 1.5:1 dilution easily dispersed with water to form watery clear thin translucent liquid soap. Good lather and skin feel.
Example 5
65% coconut oil, 20% rice bran oil, 10% palm oil, 5% castor oil.
100% KOH, 25% KCl (KCl based on oils weight)
Hard semi translucent light amber colored bars 4.5 kg/cm2 a few days after unmolding. Good lather and skin feel. 1.5:1 dilution easily dispersed and slightly thickened translucent to clear liquid soap.
Top products related to «Amber»
More about "Amber"
This innovative solution enables users to effortlessly locate protocols from scientific literature, preprints, and patents, and provides advanced AI-driven comparisons to help identify the most suitable protocols and products for their specific needs.
Amber's technology simplifies the research process, incorporating features such as Whatman No. 1 filter paper, Methanol, Thermostat, No. 1 filter paper, Formic acid, Milli-Q system, Acetonitrile, AutoDock Tools, Acetone, and DMSO, among others.
These tools and reagents work in tandem with Amber's AI-powered capabilities to optimize workflows, improve efficiency, and ensure that researchers can make well-informed decisions throughout their studies.
By leveraging Amber, researchers can access a comprehensive database of protocols, compare them side-by-side, and select the most appropriate options for their research needs.
This not only saves time and effort but also enhances the reproducibility and accuracy of their findings, ultimately contributing to the advancement of scientific knowledge.
Amber's intuitive interface and user-friendly design make it accessible to researchers across disciplines, from novice to experienced.
With its seamless integration of cutting-edge technology and a wide range of supportive features, Amber is poised to transform the way researchers approach their work, streamlining the process and delivering reliable, high-quality results.