Simple and exact approach to the electronic polarization effect on the solvation free energy: Formulation for quantum-mechanical/ molecular-mechanical system and its applications to aqueous solutions

Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation

(2012) Nobuyuki Matubayasi et al.   JOURNAL OF CHEMICAL PHYSICS

Distribution-function approach to free energy computation

(2011) Shun Sakuraba et al.   JOURNAL OF CHEMICAL PHYSICS

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations

(2011) Kenta Yamada et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution

(2010) Yasuhito Karino et al.   CHEMICAL PHYSICS LETTERS

Computational Modeling of Carbohydrate-Recognition Process in E-Selectin Complex: Structural Mapping of Sialyl Lewis X ontoAb InitioQM/MM Free Energy Surface

(2010) Toyokazu Ishida   JOURNAL OF PHYSICAL CHEMISTRY B

A robust approach to calculate entropy change based on density functional theory in the energy representation

(2009) Daisuke Yokogawa et al.   JOURNAL OF CHEMICAL PHYSICS

Where is Electronic Energy Stored in Adenosine Triphosphate?†

(2009) Alya A. Arabi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Energetics of ATP Hydrolysis in Solution

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Free-energy analysis of the molecular binding into lipid membrane with the method of energy representation

(2008) Nobuyuki Matubayasi et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients

(2008) Takeshi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

Investigation of the dominant hydration structures among the ionic species in aqueous solution: Novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation

(2008) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: A novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation

(2008) Hideaki Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating QM/MM Free Energy Calculations:  Representing the Surroundings by an Updated Mean Charge Distribution

(2008) Edina Rosta et al.   JOURNAL OF PHYSICAL CHEMISTRY B