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This article was downloaded by: [Thammasat University Libraries] On: 08 October 2014, At: 03:39 Publisher: Taylor & Francis Informa Ltd Registered in England and Wales Registered Number: 1072954 Registered office: Mortimer House, 37-41 Mortimer Street, London W1T 3JH, UK Click for updates Molecular Simulation Publication details, including instructions for authors and subscription information: Combined theoretical studies on solvation and hydrogen bond interactions in glycine tripeptide Balasubramaniam Yogeswari a , Ramasamy Kanakaraju a , Subramaniam Boopathi b & Ponmalai Kolandaivel b a Department of Physics, NGM College, Pollachi 642 001, India b Department of Physics, Bharathiar University, Coimbatore 641 046, India Published online: 05 Sep 2013. To cite this article: Balasubramaniam Yogeswari, Ramasamy Kanakaraju, Subramaniam Boopathi & Ponmalai Kolandaivel (2014) Combined theoretical studies on solvation and hydrogen bond interactions in glycine tripeptide, Molecular Simulation, 40:12, 942-958, DOI: 10.1080/08927022.2013.828837 To link to this article: PLEASE SCROLL DOWN FOR ARTICLE Taylor & Francis makes every effort to ensure the accuracy of all the information (the “Content”) contained in the publications on our platform. However, Taylor & Francis, our agents, and our licensors make no representations or warranties whatsoever as to the accuracy, completeness, or suitability for any purpose of the Content. Any opinions and views expressed in this publication are the opinions and views of the authors, and are not the views of or endorsed by Taylor & Francis. The accuracy of the Content should not be relied upon and should be independently verified with primary sources of information. Taylor and Francis shall not be liable for any losses, actions, claims, proceedings, demands, costs, expenses, damages, and other liabilities whatsoever or howsoever caused arising directly or indirectly in connection with, in relation to or arising out of the use of the Content. This article may be used for research, teaching, and private study purposes. Any substantial or systematic reproduction, redistribution, reselling, loan, sub-licensing, systematic supply, or distribution in any form to anyone is expressly forbidden. Terms & Conditions of access and use can be found at http://
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Combined theoretical studies on solvation and hydrogen bond interactions in glycine tripeptide Balasubramaniam Yogeswari a , Ramasamy Kanakaraju a , Subramaniam Boopathi b and Ponmalai Kolandaivel b * a Department of Physics, NGM College, Pollachi 642 001, India; b Department of Physics, Bharathiar University, Coimbatore 641 046, India ( Received 4 April 2013; final version received 22 July 2013 ) The theoretical conformational analysis of glycine tripeptide (GT) has been carried out by molecular dynamics (MD) method in order to find minimum energy conformations. The MD studies on GT with water have been carried out for over 10 ns with a time step of 2 fs using fixed charge force field (AMBER ff03). By adding the solvation effect using water as a
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