Balancing Accuracy and Cost of Confinement Simulations by Interpolation and Extrapolation of Confinement Energies.

Villemot, François

Balancing Accuracy and Cost of Confinement Simulations by Interpolation and Extrapolation of Confinement Energies. [electronic resource] - Journal of chemical theory and computation Jun 2016 - 2779-89 p. digital

Publication Type: Journal Article

1549-9626

10.1021/acs.jctc.5b01183 doi


Alanine--chemistry
Lactoferrin--chemistry
Models, Molecular
Peptides--chemistry
Protein Structure, Tertiary
Thermodynamics