相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Computation of the reduction free energy of coenzyme in aqueous solution by the QM/MM-ER method
Hideaki Takahashi et al.
CHEMICAL PHYSICS LETTERS (2008)
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
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Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: Free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water
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Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation
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JOURNAL OF PHYSICAL CHEMISTRY B (2007)
A QM/MM study combined with the theory of energy representation:: Solvation free energies for anti/syn acetic acids in aqueous solution
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A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution
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Hybrid quantum mechanical/molecular mechanical approach to enzymatic reactions by utilizing the real-space grid technique
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2005)
An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water
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JOURNAL OF CHEMICAL PHYSICS (2005)
A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation
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JOURNAL OF CHEMICAL PHYSICS (2004)
Theory of solutions in the energy representation. III. Treatment of the molecular flexibility
N Matubayasi et al.
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Hybrid quantum chemical studies for the methanol formation reaction assisted by the proton transfer mechanism in supercritical water:: CH3Cl+nH2O→CH3OH+HCl+(n-1)H2O
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Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water
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JOURNAL OF CHEMICAL PHYSICS (2003)
Free energy perturbation calculations with combined QM/MM Potentials complications, simplifications, and applications to redox potential calculations
GH Li et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
A real-space-grid QM/MM study on the ionic/radical association reaction in aqueous phase:: HCHO+OH→HCHO-OH
H Takahashi et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Theory of solutions in the energy representation. II. Functional for the chemical potential (vol 117, pg 3605, 2002)
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JOURNAL OF CHEMICAL PHYSICS (2003)
Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water:: OH-+CH3Cl→CH3OH+Cl-
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JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Ab initio molecular dynamics for molecules with variable numbers of electrons -: art. no. 213002
I Tavernelli et al.
PHYSICAL REVIEW LETTERS (2002)
The presence of a hydrogen bond between asparagine 485 and the π system of FAD modulates the redox potential in the reaction catalyzed by cholesterol oxidase
Y Yin et al.
BIOCHEMISTRY (2001)
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents
H Takahashi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Real space ab initio molecular dynamics simulations for the reactions of OH radical/OH anion with formaldehyde
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JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Theory of solutions in the energetic representation. I. Formulation
N Matubayasi et al.
JOURNAL OF CHEMICAL PHYSICS (2000)