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of the interactions of silibinin with 2- hydrox
ypropyl- beta-cyclodextrin through biophysical techniques and computational methods.
Mol Pharm 12(3):954–965. https://doi.
org/10.1021/mp5008053
30. Roe DR, Cheatham TE (2013) PTRAJ and
CPPTRAJ: software for processing and analysis
of molecular dynamics trajectory data. J Chem
Theory Comput 9(7):3084–3095. https://
doi.org/10.1021/ct400341p
31. Onufriev A, Bashford D, Case DA (2004)
Exploring protein native states and large-scale
conformational changes with a modified generalized born model. Proteins 55(2):383–394.
https://doi.org/10.1002/prot.20033
32. Hawkins GD, Cramer CJ, Truhlar DG (1996)
Parametrized models of aqueous free energies
of solvation based on pairwise descreening of
solute atomic charges from a dielectric medium.
J Phys Chem 100(51):19824–19839. https://
doi.org/10.1021/jp961710n
Molecular Dynamics and Drug Complexation with Cyclodextrins
of the interactions of silibinin with 2- hydrox
ypropyl- beta-cyclodextrin through biophysical techniques and computational methods.
Mol Pharm 12(3):954–965. https://doi.
org/10.1021/mp5008053
30. Roe DR, Cheatham TE (2013) PTRAJ and
CPPTRAJ: software for processing and analysis
of molecular dynamics trajectory data. J Chem
Theory Comput 9(7):3084–3095. https://
doi.org/10.1021/ct400341p
31. Onufriev A, Bashford D, Case DA (2004)
Exploring protein native states and large-scale
conformational changes with a modified generalized born model. Proteins 55(2):383–394.
https://doi.org/10.1002/prot.20033
32. Hawkins GD, Cramer CJ, Truhlar DG (1996)
Parametrized models of aqueous free energies
of solvation based on pairwise descreening of
solute atomic charges from a dielectric medium.
J Phys Chem 100(51):19824–19839. https://
doi.org/10.1021/jp961710n
Molecular Dynamics and Drug Complexation with Cyclodextrins