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COSMO - RS based predictions for the SAMPL6 logP challenge

COSMO - RS based predictions for the SAMPL6 logP challenge

COSMO - RS based predictions for the SAMPL6 logP challenge. Christoph Loschen , Jens Reinisch, Andreas Klamt. SAMPL6. Part II: Blind challenge for octanol-water partition coefficients ( logP ) of 11 drug -like molecules / fragments. SAMPL6 blind challenge. Methods used :.

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415 views • 27 slides
Contributions of COSMO-RS to Environmental-Chemistry Problems - Kai-Uwe Goss

Contributions of COSMO-RS to Environmental-Chemistry Problems - Kai-Uwe Goss

Contributions of COSMO-RS to Environmental-Chemistry Problems - Kai-Uwe Goss. The problem. Transport. with water, DOM, air,aerosols,. salts, soot, organic matter, minerals, water. Bioaccumulation. Retention. adipose, proteins, membranes. soils, sediments. Toxicity. minerals,

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459 views • 18 slides
A computational approach to solvent selection for biphasic reaction systems

A computational approach to solvent selection for biphasic reaction systems

A computational approach to solvent selection for biphasic reaction systems. Martina Peters April 1, 2008 COSMO-RS Symposium 2009. Liquid-liquid biphasic systems. Easy product separation Recycling of the catalyst Suppressed inhibitory effects on the catalyst

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309 views • 17 slides
Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite

Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite

Seoul, 29 May 2019 Fedor Goumans, goumans@scm.com SCM support: support@scm.com T&J support: comj@tnjtech.co.kr. Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite. Program. Introduction SCM & AMS, the compute engines Getting started with the GUI

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166 views • 15 slides
Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite

Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite

Taipei, 22 May 2019 Fedor Goumans, goumans@scm.com SCM support: support@scm.com. Hands-on workshop Chemistry & Materials with the Amsterdam Modeling Suite. Program. Introduction SCM & AMS, the compute engines Getting started with the GUI

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162 views • 15 slides
Properties predicted by COSMO-RS-based QSAR

Properties predicted by COSMO-RS-based QSAR

Properties predicted by COSMO-RS-based QSAR. Dr. Karin Wichmann COSMO logic GmbH & Co. KG Burscheider Str. 515 D-51381 Leverkusen Germany Phone: +49-2171-731-683 Fax: +49-2171-731-689 Email: wichmann@cosmologic.de Web: http://www.cosmologic.de.

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362 views • 13 slides

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