Free Energy Simulations Over Creation/Annihilation Paths for a Flexible Solute

Author: Mezei M.1

Source: Molecular Simulation, Volume 28, Number 1, 1 January 2002 , pp. 39-44(6)

Publisher: Taylor and Francis Ltd

Key:
Free Content - Free Content
New Content - New Content
Subscribed Content - Subscribed Content
Free Trial Content - Free Trial Content

Abstract:

The inclusion of molecular flexibility into free energy simulations over creation/annihilation paths has been analyzed. A new formalism is presented for such simulations with the intramolecular degrees of freedom being active during the simulation and a recently introduced path is reviewed that allows the inclusion of the flexibility using separate simulations.

Keywords: Free energy simulation; Flexible solute; Creation/annihilation path; Scaled constraint method

Document Type: Research article

Affiliations: 1: Department of Physiology and Biophysics, Mount Sinai School of Medicine, NYU, New York, NY 10029, USA

The full text electronic article is available for purchase. You will be able to download the full text electronic article after payment.

$45.29 plus tax      Refund Policy

 

OR

Back to top

Key:
Free Content - Free Content
New Content - New Content
Subscribed Content - Subscribed Content
Free Trial Content - Free Trial Content
Share this item with others: These icons link to social bookmarking sites where readers can share and discover new web pages.
Page Help Click here for Page Help
Shopping cart
Tools
Sign in






Need to register?
Sign up here
Text size: A | A | A | A