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Comparison of Charge Derivation Methods Applied to Amino Acid Parametrization
When using non-natural amino acids in computational simulations of proteins, it is necessary to ensure appropriate parameterization of the new amino acids toward the creation of appropriate input files. In particular, the charges on the atoms may have to be derived de novo and ad hoc for the new species.
ReadLarge scale ab initio modelling of structurally uncharacterized antimicrobial peptides reveals known and novel folds
Antimicrobial resistance within a wide range of infectious agents is a severe and growing public health threat. Antimicrobial peptides (AMPs) are among the leading alternatives to current antibiotics, exhibiting broad spectrum activity.
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