Hello! We have created a webpage that can help you design “easy-to-synthesize” derivate structures. http://mdesign.hits.ai/ When you enter the chemical formula of the starting core structure in SMILES format, it will tell you the possible reaction sites, reactants, and its resulting products. All reactants shown on the webpage are commercially-available compounds. In addition, we can purch…

Dear all, my ultimate goal is to perform NMR calculations on different structures of imidazolium with several counter ions (BF4-, PF6-, etc.). In order to do so I came up with the following protocol: Optimize all ion structures separately at B3LYP-D3BJ/6-311++G(2d,2p)/CPCM level of theory Manually place each anion near the imidazolium to get an initial ion pair structure Use CREST in NCI mode…

I am an undergraduate researching in a computational chem lab at UMD. I am done running many HMMM and then AA simulations via CHARMM and NAMD. So far HMMM simulations were converted to AA when the secondary structure seemed stable and the distance to the bilayer was minimal through visual analysis of these respective graphs. In total there are 11 all-atom simulations and 8 HMMM simulations. A…