Development of the force field for cyclosporine A

Development of the force field for cyclosporine A

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 develo...

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Bibliographic Details
Main Authors: Tsutomu Yamane, Toru Ekimoto, Mitsunori Ikeguchi
Format: Article
Language:English
Published: The Biophysical Society of Japan 2022-12-01
Series:Biophysics and Physicobiology
Subjects:
charmm force field
cyclic peptide
molecular dynamics simulation
n-methyl amino acids
replica exchange
Online Access:https://doi.org/10.2142/biophysico.bppb-v19.0045

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