Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 669-673

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

^a COSMOlogic GmbH and CoKG ^*  (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

COSMO RS; Hydration free energy; Molecular modeling; Molecular simulation; SAMPL3

Indexed keywords

APPLICATION PROGRAMS; FREE ENERGY; HYDRATION; ORGANIC POLLUTANTS; POLYCHLORINATED BIPHENYLS;

CHLORINATED BIPHENYLS; CHLORINATED ETHANES; COSMO-RS; DATA SET; FREE ENERGY OF HYDRATION; HYDRATION FREE ENERGIES; MOLECULAR SIMULATIONS; PREDICTIVE ACCURACY; SAMPL3;

FORECASTING;

ALKANE DERIVATIVE; BIPHENYL DERIVATIVE; DIOXIN; ETHANE DERIVATIVE; UNCLASSIFIED DRUG;

ACCURACY; ANALYTICAL ERROR; CHEMICAL STRUCTURE; CHLORINATION; COMPUTER PROGRAM; COMPUTER SIMULATION; CONDUCTOR LIKE SCREENING MODEL; CONFERENCE PAPER; ENERGY; HYDRATION; HYDRATION FREE ENERGY; MOLECULAR MODEL; PHYSICAL PHASE; PREDICTION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SOLVATION;

EID: 84863107344     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9576-8     Document Type: Conference Paper

References (10)

1. Klamt A (1995) J Phys Chem 99:2224
2. Klamt A, Jonas V, Bürger T, Lohrenz JCW (1998) J Phys Chem 102:5074
3. Klamt A (2005) COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design. Elsevier, Amsterdam
4. Klamt A, Eckert F, Diedenhofen MJ (2009) J Phys Chem B 113:4508-4510
5. Klamt A, Diedenhofen M (2010) J Comput Aided Mol Des 24:357-360
6. Geballe MT, Guthrie JP (2012) J Comput Aided Mol Des. doi: 10.1007/s10822-012-9568-8
7. Beckstein O, Iorga BI (2012) J Comput Aided Mol Des. doi: 10.1007/s10822-011-9527-9
8. Klamt A, Schüürmann GJ (1993) Chem Soc Perkins Trans 2:799
9. Barone V, Cossi M, Mennucci B, Tomasi J (1998) J Phys Chem A 102:1995
10. Klamt A, Mennucci B, Tomasi J, Barone V, Curutchet C, Orozco M, Luque FJ (2009) Acc Chem Res 42:489-492