The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D-Reference-Cited by-同舟云学术

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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

Published:2016-08-23 Issue:11 Volume:30 Page:1035-1044
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Tielker Nicolas,Tomazic Daniel,Heil Jochen,Kloss Thomas,Ehrhart Sebastian,Güssregen Stefan,Schmidt K. Friedemann,Kast Stefan M.

Funder

Deutsche Forschungsgemeinschaft

Bundesministerium für Bildung und Forschung

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-016-9939-7.pdf

Reference49 articles.

1. Bannan CC, Burley KH, Mobley DL (2016) J Comput Aided Mol Des (in review)

2. Beglov D, Roux B (1997) J Phys Chem 101:7821–7826

3. Kovalenko A, Hirata F (1998) Chem Phys Lett 290:237–244

4. Sato H (2013) Phys Chem Chem Phys 15:7450–7465

5. Kloss T, Heil J, Kast SM (2008) J Phys Chem B 112:4337–4343

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