An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
about
QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP supeA modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactionsStabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily.Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.Toward robust computational electrochemical predicting the environmental fate of organic pollutants.Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects.
P2860
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P2860
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
description
2010 nî lūn-bûn
@nan
2010 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@ast
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@en
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@nl
type
label
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@ast
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@en
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@nl
prefLabel
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@ast
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@en
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@nl
P2093
P2860
P356
P1476
An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.
@en
P2093
P2860
P304
P356
10.1021/CT1001818
P577
2010-08-01T00:00:00Z