English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Explicit proton transfer in classical molecular dynamics simulations.

Wolf, M. G., & Groenhof, G. (2014). Explicit proton transfer in classical molecular dynamics simulations. Journal of Computational Chemistry, 35(8), 657-671. doi:10.1002/jcc.23536.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0017-FD22-4 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-CBE8-8
Genre: Journal Article

Files

show Files
hide Files
:
1951833.pdf (Publisher version), 2MB
Name:
1951833.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show
hide
Description:
-

Creators

show
hide
 Creators:
Wolf, M. G.1, Author              
Groenhof, G.1, Author              
Affiliations:
1Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

Content

show
hide
Free keywords: proton transfer; λ-dynamics; force field; molecular dynamics; MC; excess proton
 Abstract: We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field.

Details

show
hide
Language(s): eng - English
 Dates: 2014-02-052014-03-30
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/jcc.23536
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Computational Chemistry
  Alternative Title :
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 35 (8) Sequence Number: - Start / End Page: 657 - 671 Identifier: -