I'm working on replicating methods from Klarich et al. [1] and the authors do not provide the reaction SMARTS used for synthesizing secondary amine + carboxylic acid building blocks.
Does anyone have a good set of reaction smarts for forming a bond between a secondary amine and a carboxylic acid?...
To work out the answer, I did the following.
Mr of N-phenyl... = 135 g mol^-1
Mr of benzene = 78 g mol^-1
Moles of N-phenyl... = 10/135 = 0.074074 = moles of benzene due to 1:1 ratio
Mass of benzene = 0.074074 x 78 == 5.7778 g
Volume of benzene = mass/density = 5.7778/0.879 = 6.573 cm^3 (This i...
This is the information about basis functions which I am getting on doing Gaussian calculation. But according to the best of my knowledge Kr has six primitive Gaussians for 1s, 2s,2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p,...
I need to model an instristically disordered protein. I know this this force field will help but I can't seem to find it anywhere online. I only seem to find a gromacs format ff. submitted by /u/notrubecube [link] [comments]
