Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies

(2009) U. Schnupf et al.   CARBOHYDRATE RESEARCH

Modelling of β-d-glucopyranose ring distortion in different force fields: a metadynamics study

(2009) Vojtěch Spiwok et al.   CARBOHYDRATE RESEARCH

Solvation of xyloglucan in water/alcohol systems by molecular dynamics simulation

(2009) Myco Umemura et al.   CELLULOSE

On the calculation of puckering free energy surfaces

(2009) M. Sega et al.   JOURNAL OF CHEMICAL PHYSICS

Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics

(2009) M. Bonomi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

(2009) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular dynamics study of heparin based coatings

(2008) Martin Almlöf et al.   BIOMATERIALS

Structural analysis of polymer-brush-type cellulose β-ketoesters by molecular dynamics simulation

(2008) Yutaka Yoshida et al.   CELLULOSE

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS

Structure and dynamics of maltooligomer–water solutions and glasses

(2008) Hans Jörg Limbach et al.   Soft Matter