As chemistry becomes increasingly digital, the role of molecular modeling and machine learning in drug discovery and materials science has expanded. Scientists can keep pace with this evolution by up-skilling with computational technologies that help address real-world research challenges. Visit us at Booth #939 to gain hands-on experience with Schrödinger software and meet our expert computational scientists.

Schrödinger is pleased to announce several educational opportunities and scientific talks at ACS Fall 2023 in San Francisco. 

WORKSHOP

Beyond the Bench: The Experimentalist’s Guide to Molecular Modeling in Materials Science
Michael Rauch, Principal Scientist I, Schrödinger 
Monday, August 14th at 11:00 AM in Room 1 of the South Building 
This workshop is designed to empower experimentalists with practical insights, tools and methodologies to leverage the full potential of molecular modeling techniques in your materials research and development. Limited space is available. Register here.

EDUCATION

Talk: Bringing web-based computational chemistry tools into the classroom
Speaker: Abigail Emtage, Principal Scientist I
Division: [CHED] Division of Chemical Education
Date: Monday, August 14, 2023 from 9:05 AM - 9:25 AM
Location: Room 2001, West Bldg. - Moscone Center
 

Poster: Hands-on approach to learning molecular modeling tools for battery materials 
Speaker: Katie Dahlquist, Senior Scientist
Division: [ENFL] Division of Energy and Fuels
Date: Monday, August 14, 2023, 12:00 PM - 2:00 PM
Location: Hall F, South Bldg. - Moscone Center
 

Talk: Training next generation surface chemists - From research to hands-on molecular modeling approaches
Speaker: Aisha Oza, Associate Scientist II
Division: [COLL] Division of Colloid and Surface Chemistry
Date: Tuesday, August 15, 2023 from 9:10 AM - 9:30 AM
Location: Room 304, South Bldg. - Moscone Center
 

Poster: Online courses in molecular modeling for next generation materials design
Speaker: Michael Rauch, Principal Scientist
Division: [COMP] Division of Computers in Chemistry
Date: Tuesday, August 15, 2023, 7:00 PM - 9:00 PM
Location: Hall F, South Bldg. - Moscone Center
 

Poster: Democratizing 3D modeling for next generation therapeutics design
Speaker: Emma Kuczkowski, Associate Scientist II
Division: [MEDI] Division of Medicinal Chemistry
Date: Wednesday, August 16, 2023, 7:00 PM - 9:00 PM
Location: Hall F, South Bldg. - Moscone Center

DRUG DISCOVERY 

Talk: Early Career Philip S. Portoghese Lectureship Award: From the bench to the cloud, drug discovery at the interface of computation and medicinal chemistry
Speaker: H. Rachel Lagiakos 
Division: [MEDI] Division of Medicinal Chemistry
Date & time: Sunday, Aug 13th, 02:05 PM - 02:50 PM
Location: Room 4, South Bldg. (Moscone Center)
 

Talk: Quantum chemical study of stereochemical and conformational effects in oxidation of aromatic heterocycles driven by the molybdenum-containing complex of aldehyde oxidase (AOX)
Speaker: Art Bochevarov, Product Manager, QM Technology
Division: [INOR] Division of Inorganic Chemistry
Date: Tuesday, August 15, 2023 from 2:40 PM - 3:00 PM
Location: Room 157, South Bldg. - Moscone Center

Talk: Utilizing a collaborative, cloud-based digital chemistry strategy to generate and explore billions of project-relevant compounds and to accelerate the design-make-test-analyze cycle
Speaker: Paul Sanschagrin, Strategic Deployment Manager
Division: [CINF] Division of Chemical Information
Date: Tuesday, August 15, 2023 from 3:35 PM - 3:55 PM
Location: Monterey I - Hotel Nikko San Francisco 
 

Talk: FEP protocol builder: Free energy perturbation protocol optimization with active learning
Speaker: Cesar de Oliveira, Principal Scientist
Division: [COMP] Division of Computers in Chemistry
Date: Tuesday, August 15, 2023, 5:10 PM - 5:35 PM
Location: Room 202, South Bldg. (Moscone Center) 
 

Poster: Automated approach to optimal reference selection and 3D alignment for Free-Energy Perturbation (FEP+) calculations
Speaker: Chris Higgs, Senior Director
Division: [COMP] Division of Computers in Chemistry
Date: Tuesday, August 15, 2023, 7:00 PM - 9:00 PM
Location: Hall F, South Bldg. - Moscone Center
 

Poster: Automating curation of protein-ligand dataset to advance docking method development
Speaker: Yeyue Xiong, Senior Scientist I
Division: [COMP] Division of Computers in Chemistry
Date: Tuesday, August 15, 2023, 7:00 PM - 9:00 PM
Location: Hall F, South Bldg. - Moscone Center 
 

Talk: Atomistic simulations of the E. coli ribosome provide selection criteria for translationally active substrates
Speaker: Ara M. Abramyan, Senior Scientist II  
Division: [COMP] Division of Computers in Chemistry
Date: Thursday, August 17, 2023 from 9:35 AM - 9:55 AM
Location: Room 203, South Bldg. - Moscone Center
 

Energy of Solvation: A computational physics-based approach to predict unbound brain-to-plasma partition coefficient, Kp,uu
Speaker: Morgan Lawrenz, Senior Principal Scientist
Division: [COMP] Division of Computers in Chemistry
Date & time: Thursday, Aug 17th, 10:00am - 10:15am
Location: Room 203, South Bldg. - Moscone Center
 

MATERIALS SCIENCE

Talk: Development of scalable and generalizable machine learned force field for polymers
Speaker: Karl Leswing, Executive Director, Machine Learning
Division: [POLY] Division of Polymer Chemistry
Date: Sunday, August 13, 2023, 2:00 PM - 2:50 PM
Location: Nob Hill A (San Francisco Marriott Marquis)
 

Talk: Accelerating the design of asymmetric catalysts with a digital chemistry platform
Speaker: Pavel Dub, Product Manager, Reactivity and Catalysis
Division: [CATL]: Division of Catalysis Science & Technology
Date: Sunday, August 13, 2023, 2:45 PM - 3:05 PM
Location: Room 2009, West Bldg. - Moscone Center
 

Talk: Application of an integrated machine learning and physics-based approach to model polymer materials
Speaker: Atif Afzal, Principal Scientist
Division: [PMSE] Division of Polymeric Materials Science & Engineering
Date: Sunday, August 13, 2023 from 3:05 PM - 3:35 PM
Location: Salon 1 (San Francisco Marriott Marquis)