Literature DB >> 21861557

Time scale separation leads to position-dependent diffusion along a slow coordinate.

Alexander Berezhkovskii1, Attila Szabo.   

Abstract

When there is a separation of time scales, an effective description of the dynamics of the slow variables can be obtained by adiabatic elimination of fast ones. For example, for anisotropic Langevin dynamics in two dimensions, the conventional procedure leads to a Langevin equation for the slow coordinate that involves the potential of the mean force. The friction constant along this coordinate remains unchanged. Here, we show that a more accurate, but still Markovian, description of the slow dynamics can be obtained by using position-dependent friction that is related to the time integral of the autocorrelation function of the difference between the actual force and the mean force by a Kirkwood-like formula. The result is generalized to many dimensions, where the slow or reaction coordinate is an arbitrary function of the Cartesian coordinates. When the fast variables are effectively one-dimensional, the additional friction along the slow coordinate can be expressed in closed form for an arbitrary potential. For a cylindrically symmetric channel of varying cross section with winding centerline, our analytical expression immediately yields the multidimensional version of the Zwanzig-Bradley formula for the position-dependent diffusion coefficient.
© 2011 American Institute of Physics

Mesh:

Year:  2011        PMID: 21861557      PMCID: PMC3172988          DOI: 10.1063/1.3626215

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  10 in total

1.  Kinetic equations for diffusion in the presence of entropic barriers.

Authors:  D Reguera; J M Rubí
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2001-11-21

2.  Diffusion in a two-dimensional channel with curved midline and varying width: reduction to an effective one-dimensional description.

Authors:  R Mark Bradley
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2009-12-31

3.  How the diffusivity profile reduces the arbitrariness of protein folding free energies.

Authors:  M Hinczewski; Y von Hansen; J Dzubiella; R R Netz
Journal:  J Chem Phys       Date:  2010-06-28       Impact factor: 3.488

4.  Projection of two-dimensional diffusion in a narrow channel onto the longitudinal dimension.

Authors:  P Kalinay; J K Percus
Journal:  J Chem Phys       Date:  2005-05-22       Impact factor: 3.488

5.  Corrections to the Fick-Jacobs equation.

Authors:  P Kalinay; J K Percus
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2006-10-05

6.  Diffusion in a tube of varying cross section: numerical study of reduction to effective one-dimensional description.

Authors:  A M Berezhkovskii; M A Pustovoit; S M Bezrukov
Journal:  J Chem Phys       Date:  2007-04-07       Impact factor: 3.488

7.  Extended Fick-Jacobs equation: variational approach.

Authors:  P Kalinay; J K Percus
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2005-12-14

8.  Approximations of the generalized Fick-Jacobs equation.

Authors:  Pavol Kalinay; Jerome K Percus
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2008-08-05

9.  Coordinate-dependent diffusion in protein folding.

Authors:  Robert B Best; Gerhard Hummer
Journal:  Proc Natl Acad Sci U S A       Date:  2009-12-28       Impact factor: 11.205

10.  Mapping of diffusion in a channel with soft walls.

Authors:  Pavol Kalinay; Jerome K Percus
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2011-03-10
  10 in total
  14 in total

1.  Diffusion in periodic two-dimensional channels formed by overlapping circles: comparison of analytical and numerical results.

Authors:  Inti Pineda; Marco-Vinicio Vazquez; Alexander M Berezhkovskii; Leonardo Dagdug
Journal:  J Chem Phys       Date:  2011-12-14       Impact factor: 3.488

2.  Diffusion in the presence of cylindrical obstacles arranged in a square lattice analyzed with generalized Fick-Jacobs equation.

Authors:  Leonardo Dagdug; Marco-Vinicio Vazquez; Alexander M Berezhkovskii; Vladimir Yu Zitserman; Sergey M Bezrukov
Journal:  J Chem Phys       Date:  2012-05-28       Impact factor: 3.488

3.  Range of applicability of modified Fick-Jacobs equation in two dimensions.

Authors:  Alexander M Berezhkovskii; Leonardo Dagdug; Sergey M Bezrukov
Journal:  J Chem Phys       Date:  2015-10-28       Impact factor: 3.488

4.  On the applicability of entropy potentials in transport problems.

Authors:  Alexander M Berezhkovskii; Sergey M Bezrukov
Journal:  Eur Phys J Spec Top       Date:  2014-12       Impact factor: 2.707

5.  Diffusion-influenced ligand binding to buried sites in macromolecules and transmembrane channels.

Authors:  Alexander M Berezhkovskii; Attila Szabo; Huan-Xiang Zhou
Journal:  J Chem Phys       Date:  2011-08-21       Impact factor: 3.488

6.  Data-based modeling of drug penetration relates human skin barrier function to the interplay of diffusivity and free-energy profiles.

Authors:  Robert Schulz; Kenji Yamamoto; André Klossek; Roman Flesch; Stefan Hönzke; Fiorenza Rancan; Annika Vogt; Ulrike Blume-Peytavi; Sarah Hedtrich; Monika Schäfer-Korting; Eckart Rühl; Roland R Netz
Journal:  Proc Natl Acad Sci U S A       Date:  2017-03-20       Impact factor: 11.205

7.  Accurate Protein-Folding Transition-Path Statistics from a Simple Free-Energy Landscape.

Authors:  William M Jacobs; Eugene I Shakhnovich
Journal:  J Phys Chem B       Date:  2018-08-22       Impact factor: 2.991

8.  Spectral gap optimization of order parameters for sampling complex molecular systems.

Authors:  Pratyush Tiwary; B J Berne
Journal:  Proc Natl Acad Sci U S A       Date:  2016-02-29       Impact factor: 11.205

9.  First passage, looping, and direct transition in expanding and narrowing tubes: Effects of the entropy potential.

Authors:  Alexander M Berezhkovskii; Leonardo Dagdug; Sergey M Bezrukov
Journal:  J Chem Phys       Date:  2017-10-07       Impact factor: 3.488

10.  Communication: Coordinate-dependent diffusivity from single molecule trajectories.

Authors:  Alexander M Berezhkovskii; Dmitrii E Makarov
Journal:  J Chem Phys       Date:  2017-11-28       Impact factor: 3.488

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