Bio Chem Press  Internet Electronic Journal of Molecular Design is a refereed journal for scientific papers regarding all applications of molecular design
Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
 BioChemPress.com  To bookmark this site press Ctrl D
 
   Home
   News & Announcements
  Journal Info
   Current Issue
   Journal Index
   Preprint Index
   Editor
   Advisory Board
  Conference Info
   IECMD 2004
   Day 1
   Day 2
   Day 3
   Day 4
   Day 5
   Day 6
   Day 7
   Day 8
   Day 9
   Day 10
   IECMD 2003
  BioChem Links
   CoEPrA
   Support Vector Machines
  Author Info
   Instructions for Authors
   Send the Manuscript
   Special Issue
  Contact
   Editorial Office
   Subscription
   Advertising
   Copyright
  User Info
   Terms of Use
   License

Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. October 2004, Volume 3, Number 10, 610-621

Molecular Dynamics Studies on Phenol-Water Clusters
Ramakrishnan Parthasarathi and Venkatesan Subramanian
Internet Electron. J. Mol. Des. 2004, 3, 610-621

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Abstract:
Architectures of the molecules and their behavior in the clustered system are important for various consequence functions in the realistic environment. In order to gain detailed knowledge of the phenol-water clusters, 1-nano second (ns) the molecular dynamic (MD) simulation has been performed. The various structural parameters have been obtained from the MD trajectories. MD simulation reveals the presence of well-defined hydrogen-bonded network of water molecules around the phenol molecule and their dynamics. The existence of cooperativity in the hydrogen bonding and high dynamics nature of hydrogen-bonded network are evident from the present study. The calculated mutual diffusion coefficient is in close agreement with the experimental value of the phenol-water system.

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
Last changes: January 5, 2006 Webmaster
http://www.biochempress.com/
Copyright © 2001-2006 Ovidiu Ivanciuc