(Q44872598)

English

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

scientific article published in January 2008

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scholarly article

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Europe PubMed Central

PubMed publication ID

7 December 2017

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems (English)

1 reference

Europe PubMed Central

PubMed publication ID

7 December 2017

density functional theory

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based on heuristic

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author name string

Miroslav Hodak

1

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Europe PubMed Central

PubMed publication ID

7 December 2017

Wenchang Lu

2

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Europe PubMed Central

PubMed publication ID

7 December 2017

J Bernholc

3

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Europe PubMed Central

PubMed publication ID

7 December 2017

language of work or name

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publication date

1 January 2008

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Europe PubMed Central

PubMed publication ID

7 December 2017

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

7 December 2017

128

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Europe PubMed Central

PubMed publication ID

7 December 2017

1

1 reference

Europe PubMed Central

PubMed publication ID

7 December 2017

014101

1 reference

Europe PubMed Central

PubMed publication ID

7 December 2017

Inhomogeneous Electron Gas

1 reference

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Can a continuum solvent model reproduce the free energy landscape of a beta -hairpin folding in water?

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

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The calculation of atomic fields

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1 reference

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Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Generalized Gradient Approximation Made Simple

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Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II.

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Copper binding to octarepeat peptides of the prion protein monitored by mass spectrometry

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Copper stimulates endocytosis of the prion protein

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Computational studies of Cu(II)[peptide] binding motifs: Cu[HGGG] and Cu[HG] as models for Cu(II) binding to the prion protein octarepeat region

1 reference

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21 January 2018

A theoretical study on Cu(II) binding modes and antioxidant activity of mammalian normal prion protein

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Binding energy and electronic structure of small copper particles

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21 January 2018

Norm-Conserving Pseudopotentials

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Cooperative polarisation in ice Ih and the unusual strength of the hydrogen bond

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Identifiers

10.1063/1.2814165

1 reference

Europe PubMed Central

PubMed publication ID

7 December 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

7 December 2017

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