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ACS & AIChE talks citing CAChe Research products
                       ACS, San Francisco, CA, Aug. 2014       
                  presentations citing CAChe Research supplied products

1.  Cocrystals & APIs: Latest Advances in 'in Silico' Methods for Predicting Cocrystal Coformers, David A Gallagher, Christoph Loschen, Andreas Klamt, at 10.30am - 10.50am, Sunday, August 10th, 2014, in Moscone Center, West Bldg., Room 3008.  (Medicinal Chemistry, session 8:30am-12.10pm).  Click for abstract
Handouts of slides (PDF, 1.3MB)

2.   Turbomole Training
Turbomole hands-on training session for chemists who want to learn more about this popular quantum chemistry package, and it's capabilities.  The training session will be run by Dr. Michael Diedenhofen of COSMOlogic, Germany.  No prior Turbomole experience necessary.  An evaluation copy of Turbomole will be provided (from a USB stick), but please bring your own laptop.

Time and venue:
10am - noon, Wednesday 13th August 2014,
Room 206, Moscone South (San Francisco ACS)

Registration:  The workshop is free but seats are limited so please send your registration to Workshop@CACheResearch.com, and include name, affiliation, and location.


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                       AIChE, San Francisco, CA, Nov. 2013       

                  presentations citing CAChe Research supplied products

1.  Latest Advances in 'in Silico' Methods for Predicting Cocrystal Coformers and Their Properties, David A Gallagher, Christoph Loschen, (308128, Crystallization Process Development)  Tuesday, November 5, 2013: 8:52 AM, Union Square 20 (Hilton).

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                         ACS, Indianapolis, IN, Sept. 2013       

                  presentations citing CAChe Research supplied products

1.  Objective models for ligand binding characteristics from quantum mechanics, Prof. Timothy Clark, (Division of Computers in Chemistry, Emerging Technologies in Computational Chemistry), 1.35pm, Sunday 8 Sept, Rm 136, Indiana Convention Center.

2.  Workshop:    Next Generation Molecular Modeling & QSAR
Presenters:         Prof. Tim Clark
Time:                  6pm - 7.30pm, Tuesday 10th September 2013
Venue:                LD Building (click for map), Room 326T (third floor)
                          Indiana University-Purdue University Indianapolis Campus
                            (15 minutes walk from the ACS exhibition hall)

Background and introduction: 
Professor Tim Clark (from University of Erlangen, Germany) will start by providing an introduction to two next-generation molecular modeling tools. "SAR-caddle" is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "EMPIRE-caddle" is a web-based molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization that is ideally suited for teaching and resarch.  These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation).

Hands-on training session: 
This will be followed by a hands-on training session with SAR-caddle & EMPIRE-caddle, so please bring your own laptop or tablet.  No software installation is necessary as the tools are all web-based. A web server with local wireless LAN will make the software available.  Recommended browsers are Chrome or Firefox under Windows and Safari on Macs.

Registration:  The workshop is free but seats are limited so please send your registration to Workshop@CACheResearch.com, and include name, affiliation, and location.


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                         ACS, New Orleans, CA, April 2013       

                  presentations citing CAChe Research supplied products

1.  Simulating “soft” electronics, Prof. Timothy Clark, Wednesday, April 10, 2013, 04:50pm, Morial Convention Center, Room-351  (Division of Computers in Chemistry, Session: Nanosimulations and Nanoinformatics, 01:30pm - 05:25pm)

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                       ACS, Philadelphia, PA, August 2012       

                 presentations citing CAChe Research supplied products

ACS Workshop:  Next Generation Molecular Modeling & QSAR
Presenters:        
Prof. Tim Clark & Prof & Prof. Jürgen Brickmann
Venue:               
Room 104A, Pennsylvania Convention Center
                               (ACS meeting, Philadelphia, PA, USA)
Time:                 
6pm - 8pm, Tuesday 21st August 2012

Background and introduction: 
Professor Tim Clark will start by providing an introduction to two next-generation molecular modeling  tools. "SAR-caddle" is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "caddle" is a web-based molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization.  These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation).

Hand-on training session: 
This will be followed by a hands-on training session with SAR-caddle & caddle, so please bring your own  laptop or tablet.  No software installation is necessary as the tools are all web-based.

Registration:  The workshop is free but seats are limited so please send your registration to Workshop@CACheResearch.com, and include name, affiliation, and location.


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                         ACS, San Diego, CA, March 2012       

                  presentations citing CAChe Research supplied products

1.  New developments in prediction of solid-state solubility and cocrystallization, Christoph Loschen, Andreas Klamt, Yuriy A. Abramov; Monday 26 March 2012, 1:35PM to 2:10PM, Oral, San Diego Convention Center, Room: 28C.

2.  COSMOsim3D for drug-similarity, alignment, and COSMOsar3D for molecular field analysis, Christoph Loschen, Andreas Klamt, Karin Wichmann, Michael Thormann; Thursday, 29 March 2012, 10:15AM to 10:45AM, Oral, San Diego Convention Center, Room: 28E.

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                     AIChE Minneapolis, MN, October 2011       

                  presentations citing CAChe Research supplied products

1.  OpenTox: In Silico Toxicity Prediction for Chemical Safety, David A Gallagher, Sunil Chawla, Barry Hardy, Monday, 17 October 2011, 6:00 PM,
Exhibit Hall B (Minneapolis Convention Center), Poster Session: Computational Molecular Science and Engineering Forum.
OpenTox Poster (PDF file, 2.7MB)

2.  The Benefits of Using Computational Modeling In the Classroom to Complement Experiment, David A Gallagher, Wed. 19th October 2011,
5.03 - 5.24 PM, (Oral: Marquette VI (Hilton Minneapolis)
Handouts of Slides (PDF file, 3.2MB)

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                           ACS, Anaheim, CA, March 2011       

                          presentations citing toxicity prediction tools

1.  OpenTox: An open-source web-service platform for toxicity prediction
David A Gallagher, Sunil Chawla, Barry Hardy, Wed. 30th March 2011,
10.00am - 10.40am, (CINF, Internet and Chemistry), Anaheim Convention Center Room 204B (OpenTox)
On-line ACS recording (slides & audio, 30mins)  click "VIEW" button to start
Handouts of Slides (PDF file, 5MB)

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                Pacifichem, Honolulu, Hawaii, December 2010       
                  presentations citing CAChe Research supplied products

1. Apparent paradox resolved by new insights from quantum chemistry, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; (Computational Quantum Chemistry: Theory and Interactions with Experiment) Sat, Dec 18 - 12:30 PM, venue: Lanai (Sheraton Waikiki). (MOPAC, Turbomole)

2.  Visualization of computational models provides novel insights that aid understanding of physical and chemical properties, and so complement experiment, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; (Visualization in Chemical Education) venue: Tapa III (Hilton), Sun, Dec 19, 10:20 AM (COSMOtherm)

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                  AIChE, Salt Lake City, UT, November 2010       
                  presentations citing CAChe Research supplied products

1. The Paradigm Shift From 'in Vitro' to 'in Silico' Experimentation, Offers Important New Benefits for Education, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; Wednesday, November 10, 2010: 5:21 PM, venue: 254 A Room (Salt Palace Convention Center). PRESENTATION SLIDES  (COSMOtherm, MOPAC)

2.  Reconsideration of the Hydrogen Bond Interaction Energy Expression in the COSMO-RS Model, Andreas Klamt, COSMOlogic, Leverkusen, Germany; Thursday, November 11, 2010: 9:10 AM,  venue: Salon II (Hilton). (COSMOtherm)

3.  Rational Prediction of Flash Points Based On COSMO-RS, Andreas Klamt, COSMOlogic, Leverkusen, Germany; Monday, November 8, 2010: 3:40 PM, venue: 151 A/B Room (Salt Palace Convention Center). (COSMOtherm)

4.  COSMOtherm training course (Free)
COSMOtherm hands-on training session for users and those interested to learn more about this popular thermodynamic property prediction package.  No prior experience necessary.  A free evaluation copy of COSMOtherm will be provided (Windows, Mac, Linux), but please bring your own laptop.

Venue and time:
Tuesday
9th November 2010 (6.30PM - 8.00PM)
AIChE, Salt Palace Convention Center, Salt Lake City, UT, (Room 260 A)

REGISTRATION: Closed

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                      ACS, San Francisco, CA, March 2010       
                  presentations citing CAChe Research supplied products

1. A picture is worth a thousand test-tubes: Visualization of computational models provides novel insights that aid understanding of physical and chemical properties, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; Wednesday, 24th March 2010: 11.05 AM, Parc 55, Room: Haight. (COSMOtherm, MOPAC)
Handouts of Slides (PDF file, 3.4MB)

2.  COSMOmic: Determine distribution of solvents in membranes and micelles with quantum chemistry and COSMO-RS, Uwe Huniar, COSMOlogic, Leverkusen, Germany; Wednesday, 24th March 2010: 11.00 AM, Room 232 East. (COSMOmic)

3.  OpenTox-An Open Source Predictive Toxicology Software Framework
, Sunil Chawla,  Seascape Learning, Cupertino, California, USA; Thursday, 25th March 2010: 10.35 AM, Room 206/210. (OpenTox)

4.  What does logP really mean? Prof. Tim Clark, Universitaet Erlangen-Nuernberg Erlangen, Bavaria, Germany, Wednesday, March 24, 2010, 11:45 AM, Room 238 East. (P
ARASURF)

5.   TURBOMOLE (Quantum chemistry) User Group (Free)
The Turbomole User Group meeting will start with an overview of the new 6.1 release, and include a general Q & A session. Short presentations relating to Turbomole are invited from all users.  Please Email your abstract to dgallagher@cacheresearch.com

Venue and time:
San Francisco (ACS), Tuesday 23rd March 2010, 3.30 - 4.30 PM
Room 110, Moscone Center

REGISTRATION: closed


6.   TURBOMOLE (Quantum chemistry) TRAINING (Free)
Turbomole hands-on training session for users who want to learn more about this popular quantum chemistry package, and it's capabilities.  No prior Turbomole experience necessary.  An evaluation copy of Turbomole will be provided,  but please bring your own laptop.

Venue and time:
San Francisco (ACS), Tuesday 23rd March 2010, 4.30 - 6.00 PM
Room 110, Moscone Center

REGISTRATION: closed


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              AIChE Meeting in Nashville, TN, November 2009        
                                presentations citing COSMOtherm

1. Quantum Chemistry Simulation of the Condensed Phase Reactions of Bisglycinato Copper(II), Overturns Accepted Theory, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; Thursday, November 12, 2009: 10:18 AM, Jackson A (Gaylord Opryland Hotel)
Abstract...
Handouts of slides (PDF file, 1.1MB)

2.  Virtual Experiments and Graphical Insights Into Thermodynamics, David A. Gallagher,  CAChe Research, Beaverton, Oregon, USA; 4:27 PM, Monday, November 9, 2009; Cheekwood F (Gaylord Opryland Hotel)
Abstract...
Handouts of slides (PDF file, 3.3MB)

3.  Statistics and Characterization of Ionic Liquids From the Perspective of COSMO-RS Sigma Profiles, Michael Diedenhofen, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; 4.45 PM, Thursday, November 12, 2009; Ryman F (Gaylord Opryland Hotel)
Abstract...

4.  COSMO-RS for the Estimation of Pka in Non-Aqueous Solvents, Michael Diedenhofen, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; 8.50AM, Tuesday, November 10, Cheekwood A (Gaylord Opryland Hotel)
Abstract...

5.   COSMOtherm hands-on training (Free)

Training Course:
COSMOtherm hands-on introductory training course with 30 minutes presentation and 90 minutes hands-on exercises.

Venue and time:
Venue - AIChE in Nashville, TN, USA at Gaylord Opryland Hotel, Room Belmont C.
Time - Tuesday 10 November 2009,  7PM - 9PM.

Registration: Closed


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              AIChE Meeting in Philadelphia, November 2008               
                                presentations citing COSMOtherm

1. A Review of Computational Methods for Predicting Environmental Transport and Fate, David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; Monday, November 17, 2008: 3:15 PM-3:40 PM, Salon B (Marriott Philadelphia Downtown)
Abstract...
Handouts of slides (PDF file, 1.5MB)

2.  Using Computational Methods to Design Experiments, David A. Gallagher,  CAChe Research, Beaverton, Oregon, USA; Wednesday, November 19, 2008: 4:30 PM-4:55 PM, Salon L (Marriott Philadelphia Downtown)
Abstract...
Handouts of slides (PDF file, 2.8MB)

3.  Predictive Thermochemistry from Quantum Chemistry: Current State and Perspectives, Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; Tuesday, November 18, 2008: 9:20 AM-9:45 AM, Commonwealth C (Loews Philadelphia Hotel)
Abstract...

4.  Cosmomic: Simulation of Bio-Membranes and Micelles with Cosmo-Rs
Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; Monday, November 17, 2008: 1:30 PM-1:45 PM, Room 112-B (Pennsylvania Convention Center)
Abstract...


5.  Cosmo-Rs for Ionic Systems and Electrolytes: Successes and Limitations
Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; Wednesday, November 19, 2008: 10:10 AM-10:30 AM, Commonwealth C (Loews Philadelphia Hotel)
Abstract...

6.  Modeling of Reaction with Immobilized Ionic Liquids, Wolfgang Arlt, Alexander Buchele, University of Erlangen, Erlangen, Germany; Wednesday, November 19, 2008: 4:20 PM-4:40 PM, Room 104-A (Pennsylvania Convention Center)
Abstract...

7.  The Role of Solid and Liquid Phase Nonidealities In Determining the Solubility and Purity of Isomorphic Compounds, Angel Olivera-Toro, Amyn S. Teja. Georgia Institute of Technology, Atlanta, GA; Tuesday, November 18, 2008: 8:30 AM-8:50 AM Franklin 5 (Marriott Philadelphia Downtown)
Abstract...


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          AIChE & ACS Meeting in New Orleans, April 2008
                                presentations citing COSMOtherm

1. Pre-screening for environmentally-important properties through computational chemistry, David A Gallagher, CAChe Research, Beaverton, Oregon, USA; PAPER ID: 1170432, DIVISION: ACS and AIChE, SESSION: Developing Environmental Foresight through Computational Chemistry and Modeling, Tuesday, April 8, 2008: 8:30-8:55am, Room 349, New Orleans Convention Center
Abstract...
Slides (PDF file, 1MB)

2.  Screening ionic liquids for green chemistry, David A Gallagher, CAChe Research, Beaverton, Oregon, USA and Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; PAPER ID: 1170862, DIVISION: ACS and AIChE, SESSION: Green Chemistry & Engineering, Tuesday, April 8, 2008: 9:25-9:50am, Room 350, New Orleans Convention Center
Abstract...

3.  Treatment and importance of conformations in COSMO-RS, Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany;
DIVISION: Division of Computers in Chemistry, SESSION: Computational Phase Equilibria, Tuesday, April 8, 2008 from 11:30 AM to 11:50 AM, New Orleans Convention Center
Abstract...

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                AIChE Meeting in Salt Lake City, Nov 2007

                                presentations citing COSMOtherm

1. Understanding The Fundamental Phenomena That Influence Physical Properties And Fluid Thermodynamics; David A. Gallagher, CAChe Research, Beaverton, Oregon, USA and Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany, Tuesday, November 6, 2007 - 3:55 PM, 287b
Slides (PDF file, 3MB)


2.  New Insights Into Solvation Effects, Resolves An Apparent Paradox; David A. Gallagher, CAChe Research, Beaverton, Oregon, USA; Monday, November 5, 2007 - 1:26 PM, 114d
Slides (PDF file, 1MB)


3.  Cosmomic: Simulation Of Bio-Membranes And Micelles With Cosmo-Rs; Andreas Klamt, Michael Diedenhofen, and Uwe Huniar, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany; Monday, November 5, 2007 - 1:21 PM, 115i

4.  Property Prediction of Ionic Liquid Solutions Using Cosmo-Rs; Michael Diedenhofen, Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany, and Kenneth N. Marsh, Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand, Tuesday, November 6, 2007 - 1:20 PM, 239c
Slides (PDF file, 400KB)

5.  Prediction of the Partitioning Coefficients with Cosmo-Rs; Michael Diedenhofen, and Andreas Klamt, COSMOlogic GmbH&CoKG, Burscheider Str., Leverkusen, 51381, Germany, Monday, November 5, 2007 - 2:25 PM, 82f
Slides (PDF file, 300KB)                                                             
 
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