Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 169-173

  Reinisch, Jens ^a   Klamt, Andreas ^a,b  

^a COSMOlogic GmbH and CoKG ^*  (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

COSMO RS; Free energy of solvation; Hydration free energy; Molecular modeling; Molecular simulation; SAMPL4

Indexed keywords

APPLICATION PROGRAMS; HYDRATION; MEAN SQUARE ERROR; MOLECULAR MODELING;

COSMO-RS; DATA SET; ENERGY OF SOLVATION; FREE ENERGY OF HYDRATION; FREE ENERGY OF SOLVATION; HYDRATION FREE ENERGIES; MOLECULAR SIMULATIONS; MULTIFUNCTIONAL COMPOUNDS; PREDICTIVE ACCURACY; SAMPL4;

FREE ENERGY;

ACCURACY; ARTICLE; COMPUTER PROGRAM; CONFORMATION; ENERGY; HYDRATION; HYDROGEN BOND; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SOLVATION; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SOLUBILITY; THERMODYNAMICS;

WATER;

COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY; SOFTWARE; SOLUBILITY; THERMODYNAMICS; WATER;

EID: 84899929141     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9701-3     Document Type: Article

References (13)

1. Klamt A, Eckert F, Diedenhofen MJ (2009) J Phys Chem B 113:4508-4510
2. Klamt A, Diedenhofen MJ (2010) J Comput Aided Mol Des 24:357-360
3. Reinisch J, Klamt A, Diedenhofen MJ (2012) J Comput Aided Mol Des 26:660-673
4. Guthrie JP. SAMPL4, A blind challenge for computational solvation free energies: the compounds considered. Department of Chemistry, University of Western Ontario, London
5. Mobley DL, Wymer K, Lim NM. Blind prediction of solvation free energies from the SAMPL4 challenge
6. Klamt A (1995) J Phys Chem 99:2224
7. Klamt A, Jonas V, Bürger T, Lohrenz JCW (1998) J Phys Chem 102:5074
8. Klamt A (2005) COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design. Elsevier, Amsterdam
9. Klamt A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ (2009) Acc Chem Res 42:489-492
10. Sander R. "Henry's Law Constants", NIST Chemistry WebBook, NIST Standard Reference Database Number 69. In: Linstrom PJ, Mallard WG (eds) National Institute of Standards and Technology, Gaithersburg, http://webbook.nist.gov. Retrieved 30 Oct 2013
11. Robinson RA, Stokes RH (1961) J Phys Chem 65(11):1954-1958
12. BioByte Corporation, Clairmont, CA, 2008
13. Domalski ES, Hearing ED. "Phase Change Data", NIST chemistry webbook, NIST standard reference database number 69. In: Linstrom PJ, Mallard WG (eds) National Institute of Standards and Technology, Gaithersburg, http://webbook.nist.gov. Retrieved 30 Oct 2013