(Q57831503)

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Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations

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scholarly article

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Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations (English)

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general chemistry

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computational mathematics

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Lennart Nilsson

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Lennart Nilsson

2

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author name string

Pekka Mark

1

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publication date

26 July 2002

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Journal of Computational Chemistry

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23

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13

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1211-1219

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

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Computer simulations with explicit solvent: recent progress in the thermodynamic decomposition of free energies and in modeling electrostatic effects.

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Molecular Theories and Simulation of Ions and Polar Molecules in Water

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

1 reference

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Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

1 reference

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Taming cut-off induced artifacts in molecular dynamics studies of solvated polypeptides. The reaction field method.

1 reference

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21 January 2018

Study of the electrostatics treatment in molecular dynamics simulations.

1 reference

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On the truncation of long-range electrostatic interactions in DNA.

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Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

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21 January 2018

Comparison of simple potential functions for simulating liquid water

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21 January 2018

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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The missing term in effective pair potentials

1 reference

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Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

1 reference

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Die Berechnung optischer und elektrostatischer Gitterpotentiale

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

1 reference

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21 January 2018

Molecular dynamics with coupling to an external bath

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21 January 2018

Canonical dynamics: Equilibrium phase-space distributions

1 reference

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21 January 2018

Collective motion artifacts arising in long-duration molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FJCC.10117

21 January 2018

Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work

1 reference

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Rationalizing the effects of modified electrostatic interactions in computer simulations: The dielectric self-consistent field method

1 reference

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21 January 2018

Identifiers

10.1002/JCC.10117

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DBLP publication ID

journals/jcc/MarkN02

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DBLP Dataset 2021-01-02

28 January 2021

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