Development of the force field for cyclosporine A.
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ABSTRACT:
SUBMITTER: Yamane T
PROVIDER: S-EPMC9751258 | biostudies-literature | 2022
REPOSITORIES: biostudies-literature
Publications
Development of the force field for cyclosporine A.
Yamane Tsutomu T Ekimoto Toru T Ikeguchi Mitsunori M
Biophysics and physicobiology 20221119
Membrane permeability of cyclic peptides is an important factor in drug design. To investigate the membrane permeability of cyclic peptides using molecular dynamics (MD) simulations, the accurate force fields for unnatural amino acids present in the cyclic peptides are required. Therefore, we developed the CHARMM force fields of the unnatural amino acids present in cyclosporin A (CsA), a cyclic peptide used as an immune suppressor. Especially for N-methyl amino acids, which contribute to the mem ...[more]
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