Development of an ATP force field for coarse-grained simulation of ATPases and its application to the maltose transporter.
J. Comput. Chem., 2019
Evaluation of protein-ligand binding free energy focused on its entropic components [J. Comp. Chem. 33, 550-560].
J. Comput. Chem., 2012
Evaluation of protein-ligand binding free energy focused on its entropic components.
J. Comput. Chem., 2012
Linear-scaling molecular orbital calculations for the pKa values of ionizable residues in proteins.
J. Comput. Chem., 2006
Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM method.
J. Comput. Chem., 2006
A quantum chemical method for rapid optimization of protein structures.
J. Comput. Chem., 2005
An Application of the Reaction Field Theory to Hydrated Metal Cations in the Framework of the MNDO, AM1, and OM3 Methods.
J. Comput. Chem., 1995
General Parameterization of a Reaction Field Theory Combined with the Boundary Element Method.
J. Comput. Chem., 1994