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Paper

Evaluating the enthalpic contribution to ligand binding using QM calculations: effect of methodology on geometries and interaction energies

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Corresponding authors
a
Department of Chemistry, Faculty of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand
b
Heptares Therapeutics, BioPark, Broadwater Road, Welwyn Garden City, Herts, United Kingdom
E-mail: ben.tehan@heptares.com
Tel: +44-1707-358646
c
Department of Chemistry, Faculty of Science, Kasetsart University, 50 Phaholyothin Rd, Chatuchak, Bangkok 10900, Thailand
E-mail: paul.gleeson@ku.ac.th
Fax: +66-2-5793955
Tel: +66-2-562-5555 extn 2210
d
Department of Chemistry, Faculty of Science, and Center for Advanced Studies in Nanotechnology and its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand
Org. Biomol. Chem., 2012,10, 7053-7061

DOI: 10.1039/C2OB25657F
Received 02 Apr 2012, Accepted 27 Jun 2012
First published online 29 Jun 2012
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Supplementary Info