(Q45255142)

11 December 2017

title

Umbrella integration in two or more reaction coordinates (English)

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11 December 2017

Johannes Kästner

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language of work or name

English

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publication date

1 July 2009

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Journal of Chemical Physics

11 December 2017

published in

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11 December 2017

volume

131

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11 December 2017

issue

3

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11 December 2017

page(s)

034109

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Some applications of the transition state method to the calculation of reaction velocities, especially in solution

11 December 2017

cites work

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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

21 January 2018

1 reference

Free energy surfaces from single-molecule force spectroscopy

21 January 2018

1 reference

Single-sweep methods for free energy calculations

21 January 2018

1 reference

String method in collective variables: minimum free energy paths and isocommittor surfaces.

21 January 2018

1 reference

Implementation of umbrella integration within the framework of the empirical valence bond approach

21 January 2018

1 reference

Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method.

21 January 2018

1 reference

Harmonic Fourier beads method for studying rare events on rugged energy surfaces.

21 January 2018

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

1 reference

The Activated Complex in Chemical Reactions

21 January 2018

1 reference

Free energy via molecular simulation: applications to chemical and biomolecular systems

21 January 2018

1 reference

On the limited memory BFGS method for large scale optimization

21 January 2018

1 reference

Analysis of the statistical error in umbrella sampling simulations by umbrella integration

21 January 2018

1 reference

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

21 January 2018

1 reference

Nudged elastic band method for finding minimum energy paths of transitions

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3175798

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11 December 2017

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