(Q58738261)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18433283%20AND%20SRC:MED&resulttype=core&format=json

6 January 2020

title

A subsystem density-functional theory approach for the quantum chemical treatment of proteins (English)

1 reference

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6 January 2020

1

1 reference

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6 January 2020

Lucas Visscher

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18433283%20AND%20SRC:MED&resulttype=core&format=json

6 January 2020

language of work or name

English

0 references

publication date

1 April 2008

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18433283%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Physics

6 January 2020

published in

1 reference

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6 January 2020

volume

128

1 reference

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6 January 2020

page(s)

155102

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6 January 2020

issue

15

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Atomistic Approaches in Modern Biology

6 January 2020

cites work

1 reference

Finding a needle in a haystack: direct determination of vibrational signatures in complex systems

21 January 2018

1 reference

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

21 January 2018

1 reference

A new algorithm for molecular fragmentation in quantum chemical calculations.

21 January 2018

1 reference

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory.

21 January 2018

1 reference

Photophysical Properties of Natural Light-Harvesting Complexes Studied by Subsystem Density Functional Theory

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

A flexible implementation of frozen-density embedding for use in multilevel simulations

21 January 2018

1 reference

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy.

21 January 2018

1 reference

A new quantum method for electrostatic solvation energy of protein.

21 January 2018

1 reference

Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

21 January 2018

1 reference

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.

21 January 2018

1 reference

Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: an interplay between electrostatic and electron density overlap effects

21 January 2018

1 reference

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

21 January 2018

1 reference

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

21 January 2018

1 reference

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

NMR solvent shifts of acetonitrile from frozen density embedding calculations

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

21 January 2018

1 reference

Quantifying free energy profiles of proton transfer reactions in solution and proteins by using a diabatic FDFT mapping

21 January 2018

1 reference

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

21 January 2018

1 reference

Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

The Blue Obelisk-interoperability in chemical informatics

21 January 2018

1 reference

Structure of ubiquitin refined at 1.8 A resolution

21 January 2018

1 reference

VMD: visual molecular dynamics

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2906128

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18433283%20AND%20SRC:MED&resulttype=core&format=json

6 January 2020

1 reference