H1 H4 2020 0327 - MOLSIS...COSMO-RS法について...

8
2020.03 株式会社モルシス 〒104-0032 東京都中央区八丁堀3-19-9 ジオ八丁堀 Tel: 03-3553-8030 Fax: 03-3553-8031 E-mail: [email protected] https://www.molsis.co.jp/ https://www.molsis.co.jp/ 熱力学物性推算ソフトウェア BIOVIA COSMOtherm BIOVIA COSMOtherm Thermodynamic Property Prediction with COSMO-RS ダッソー・システムズ株式会社 販売代理店 開発元 ダッソー・システムズ社ホームページ (https://www.3ds.com/ 、 および http://www.cosmologic.de/)もあわせてご覧ください。 ※記載の商品名は各社の商標または登録商標です。 ※本カタログの仕様は予告なく変更される場合があります。 

Transcript of H1 H4 2020 0327 - MOLSIS...COSMO-RS法について...

H1_H4_2020_0327https://www.molsis.co.jp/
BIOVIA COSMOthermBIOVIA COSMOtherm Thermodynamic Property Prediction with COSMO-RS

BIOVIA COSMOtherm
BIOVIA COSMOtherm
COSMO-RS Conductor-like Screening Model for Realistic Solvation
BIOVIA COSMOconfBIOVIA COSMOplex & COSMOperm BIOVIA COSMOtherm
QSPR pKapH 1 Henry Henry log P pKapH pKa DMSOTHFpKa 2 2 2 2 NRTLWILSONUNIQUAC Soave-Redlich-KwongSRKPeng-RobinsonPR VDWWSMHV1
10 1 σ- σ- Sigma-match similaritySMS Flory-Hugginsχ DPDΔa 3VRML σσ-σ-




Thermodynamic Property Prediction with COSMO-RS
COSMO-RS
BIOVIA COSMOthermCOSMO-RSConduc- tor-like Screening Model for Realistic Solvation 1995A. Klamt COSMO-RS COSMO
COSMO-RS
1.
2.

1 A. Klamt, J. Phys. Chem., 99, 2224 1995.
2 A. Klamt, "COSMO-RS From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier 2005.



BIOVIA COSMOthermBIOVIA COSMOplex & COSMOperm BIOVIA COSMOthermBIOVIA COSMOplex & COSMOperm BIOVIA COSMOtherm BIOVIA COSMOquick BIOVIA COSMOconfBIOVIA TURBOMOLE Atomic Weight
σ-σ- 3
COSMO 3SMILES3 COSMO BIOVIA COSMObaseCOSMO Microsoft Excel ChemSpider http://www.chemspider.com/
0.0200.000-0.020
1. COSMOthermX

BIOVIA TURBOMOLE
BIOVIA COSMOquick
BIOVIA COSMOtherm



COSMObase
BIOVIA COSMOtherm
BIOVIA COSMOtherm
OH
Excel Henry Hansen ADME σ- 19

3

BIOVIA TURBOMOLE MOPAC7
1 M. J. Vainio, M. S. Johnson, J. Chem. Inf. Model., 47, 2462-2474 2007. 2 https://www.rdkit.org/
BIOVIA COSMOconf
2. BIOVIA COSMOconf
1. BIOVIA COSMOconf
BIOVIA TURBOMOLE
MOPAC
PBSGrid Engine
3 IRUV/visCD

TmoleX
NMR Franck-Condon 2 VCDECD 1 1 MullikenESP
post-HF BIOVIA TURBOMOLEBIOVIA COSMOtherm BIOVIA TURBOMOLER. Ahlrichs Resolution of the identityRI MP2 OpenMPIntel MPI BIOVIA TURBOMOLETD-DFT
COSMO : PEECFDE minimum-energy crossing point chain-of-states
Hartree-Fock RHFUHFROHF Mφller-PlessetMP2MP2F12MP3F12MP4 F12SCS-MP2SOS-MP2PNO-MP2PNO-MP2-F12 CISCISDADC2 CC2approx.CCSDSCS-CC2SOS-CC2CCSD CCSDF12CCSDF12TPNO-CCSDPNO-CCSDT
Spin-OrbitX2CDKHBSS ScalarX2CDKHBSS 13 post-Kohn-Sham RPAGWBSE
LDA SVWNSPW GGA BLYPBVWNBPPBE MGGA: TPSSSCANM06 Hybrid B3LYPBHLYPTPSSHPBE0M06-2X Other Empirical dispersionDouble HybridB2PLYP Range-separated HybridCAM-B3LYPwB97X Local HybridLh07t-SVWNLh07s-SVWN Lh12ct-SsirPW92Lh12ct-SsifPW92Lh14t-calPBE
1. TmoleX
2.
1. CD
0
0.05
0.1
0.15
0.2
0.25
Distance []
p-xylene 1-butanol
Pr ob
ab ilit
COSMO-RS

BIOVIA COSMOplex
1. BIOVIA COSMOplexn
2. BIOVIA COSMOplex 3.
BIOVIA COSMOperm

2. DMPCDistance1 3. DMPC-

BIOVIA COSMOtherm p12 BIOVIA COSMOtherm p13
BIOVIA Materials Studio DMoL PQS ab initio Parallel Quantum Solutions Molpro ver. 2006TTI GmbH Gaussian 16Gaussian Gaussian 09 Rev. C.01Gaussian Gaussian 03 Rev. B.03-C.02Gaussian
BIOVIA COSMOtherm BIOVIA TURBOMOLE

BIOVIA COSMOtherm
BIOVIA COSMOtherm
Windows 810 64 Intel-based Linuxx86_64 Intel-based Mac OS X

12,000