English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Studies of Quantum Mechanics/Molecular mechanics of small metabolites for quantification of chemical exchange saturation transfer

Ivchenko, O., Imhof, P., Zaiss, M., & Bachert, P. (2012). Studies of Quantum Mechanics/Molecular mechanics of small metabolites for quantification of chemical exchange saturation transfer. Poster presented at 20th Annual Meeting and Exhibition of the International Society for Magnetic Resonance in Medicine (ISMRM 2012), Melbourne, Australia.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0001-9EFB-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-9EFC-2
Genre: Poster

Files

show Files

Locators

show
hide
Description:
-

Creators

show
hide
 Creators:
Ivchenko, O, Author
Imhof, P, Author
Zaiss, M1, Author              
Bachert, P, Author
Affiliations:
1German Cancer Research Center (DKFZ), Heidelberg, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The chemical exchange rate was determined for creatine – NH2 group (kex =102.9 s-1) at the pH=6.5 using quantum mechanics/molecular mechanics simulations (QM/MM) in combination with umbrella sampling simulations. This value is in agreement with the value from CEST experiment. The chemical exchange rate was determining using Arrhenius equation: kex =Aexp(-Ea/KbT), where A is pre-exponential factor which determines the frequency of collusion ( calculated from classical MD simulations), and Ea is an activation energy characterizing the height of a barriers which protons need to overcome in order to transfer from solute to water and vice versa (determined from QM/MM simulations).

Details

show
hide
Language(s):
 Dates: 2012-05
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: -
 Degree: -

Event

show
hide
Title: 20th Annual Meeting and Exhibition of the International Society for Magnetic Resonance in Medicine (ISMRM 2012)
Place of Event: Melbourne, Australia
Start-/End Date: -

Legal Case

show

Project information

show

Source 1

show
hide
Title: 20th Annual Meeting and Exhibition of the International Society for Magnetic Resonance in Medicine (ISMRM 2012)
Source Genre: Proceedings
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: - Sequence Number: 4191 Start / End Page: - Identifier: -