Prediction of helical peptide folding in an implicit water by a new molecular dynamics scheme with the generalized effective potential

Multicanonical ensemble with Nos`e-Hoover molecular dynmics simulation

Structural basis of binding of high affinity ligands to protein kinase C: Prediction of binding modes through a new molecular dynamics method and evaluation by the site-directed mutagenesis analysis

Transition state for the intramolecular C-H bond cleavage in [(LCu)2-(μ-O)2] (L=1,4,7-tribenzyl-1,4,7-triazacyclononane),

Application of a molecular dynamics simulation method with a generalized effective potential to the flexible docking problems