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Mutants were generated by side chain replacement using the MUTATE command of the WHATIF package [33],[33].
a) Side chain replacement according to mutant, b) energy minimization while keeping all atoms except the side chain fixed, c) energy minimization by allowing the side chain and all atoms around 8 Å of the side chain to move, and d) energy minimization while allowing all atoms to move.
When testing against random sequences, this is mostly due to the side chain replacement protocol.
Atomic models were assembled using side chain replacement and molecular superposition based on the previously mentioned crystallographic data.
To thread a sequence s into a protein backbone conformation c, the side chain replacement algorithm SARA [ 35] was used.
Ensembles of mutant structures were assembled in the Rosetta macromolecular modeling program, using side chain replacement and subsequent energy minimization.
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However, one hesitates to speak of a success story in this country when numerous challenges still need to be addressed (plant agronomy, competitiveness and organization of value chains, replacement of traditional fuels by biofuels, etc).
Non-identical side-chain residues for each representative model were optimized using the side-chain replacement program, SCWRL version 3 [47], [47].
We further tested VLP binding to a bilayer containing 10%% GalCer labeled with the dye Atto647N by acyl-chain replacement.
We therefore used this mutant for further filtering; we modeled the V71E mutant of each model in F, performing 500 Modeller iterations per V71E side-chain replacement.
Mutant receptors with a variety of side-chain replacements still accessed both the ON and OFF signaling states, suggesting that core signaling complexes produce kinase activity over a range of receptor conformations and dynamic motions.
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