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5

I know this is an old question, but I would like to give a small comparison regarding efficiency when evaluating the Boys function $F_n(x)$. Below are some implementations (in Julia) with simple benchmarks. In the end, I also give some useful approximations to the Boys function, both for small and large values of $x$. For benchmarking, I'll use ...

6

How to find carbon with four connections not -CH3 and only connected to carbon As in your SMILES there are only implicit hydrogen, you do not need to count Hs. Count the explicit bonds and exclude the carbon with one explicit bond to avoid -CH3. [CX4;D2,D3,D4] To find the carbons that are connected to others than carbon C[!C] Now you can use recursive ...

7

Protein dynamics occur in multiple different time scales. I myself is a person using MD simulation for my research. One reason I am not so much interested in ANTON is not it's cost, limited resource etc. It's rather because one extremely long simulation wouldn't help much at least for my research. Protein's thermodynamics as well as kinetics all depend on ...

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