ACS Spring 2024

CalendarDate & Time
  • March 17th-21st, 2024
  • New Orleans, Louisiana

Schrödinger is excited to be participating in the ACS Spring 2024 conference taking place on March 17th – 21st in New Orleans, Louisiana. Stop by our booth to speak with Schrödinger scientists.

icon time 11:30am, March 19
icon location Hall D, Expo Theater
Workshop 1: Expanding the Experimentalist’s Toolkit: Getting Started with FEP+ Calculations

Abigail L. Emtage, Principal Scientist I, Education Specialist, Schrödinger
Computational methods can help drive forward drug discovery campaigns through prediction of binding affinities of small molecules to protein targets. Free energy perturbation (FEP) methods, such as Schrödinger’s FEP+, can provide accurate predictions for binding affinities in drug design. Historically, learning advanced molecular modeling techniques has been difficult due to the often steep computational chemistry learning curve, limited training opportunities, and a lack of access to both industry-standard software packages and compute resources. In this workshop, we will provide an introduction to Schrödinger’s FEP+ methodology, and highlight modeling approaches that have been successful both in Schrödinger’s internal programs and collaborative drug discovery campaigns. We will additionally demonstrate how our Schrödinger online certification course Free Energy Calculation for Drug Design with FEP+ can simultaneously upskill computational researchers and the medicinal chemistry workforce by providing hands-on exposure to our FEP+ workflows and best practices via virtual cluster software access.

icon time 1:30pm, March 19
icon location Hall D, Expo Theater
Workshop 2: Empowering Exploration: A Workshop on Molecular Modeling for Materials Science and Chemistry for Non-Experts and Experimentalists

Katie Dahlquist, Senior Scientist I, Education Specialist, Schrödinger
Atomistic simulation has transitioned from being optional to indispensable in materials science, chemistry, and engineering. Applied molecular modeling can drive or supplement a research project – accelerating discovery, minimizing the need for costly experiments, and providing atomic scale insights. As simulation becomes the norm in R&D, there is increased demand for scientists with molecular modeling capabilities. In this workshop, we will showcase Schrödinger’s Materials Science Maestro interface – a single platform for atomistic simulation – with capabilities in quantum mechanics, molecular dynamics, and machine learning. We will present workflows for structure building and property prediction across several materials science application areas, including catalysis, polymeric materials, pharmaceutical formulations, and battery materials. Attendees will walk away with an understanding of how new users can take advantage of Schrödinger’s offering for simulation and modeling, as well as practical knowledge about how they can get started today.

icon time 2:00pm, March 18
icon location Hall B, Room 3
Accurate scoring for virtual screening campaigns: The transformative impact of absolute binding free energy calculations in hit discovery

Steven Jerome, Senior Director, Schrödinger

icon time 9:25am, March 19
icon location Hall B, Room 7
Applying and learning molecular modeling tools for designing battery materials

Katie Dahlquist, Senior Scientist I, Education Specialist, Schrödinger

icon time 5:15pm, March 19
icon location R03
Free energy calculations for protein-protein binding, pH sensing, functional response modeling and more

Lingle Wang, Senior Vice President, Schrödinger

icon time 11:20am, March 20
icon location Room 355
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies

Zhe Nie, Executive Director, Schrödinger

icon time 8:00am, March 21
icon location Room 225
Modeling nucleation and growth of solid electrolyte interphase in Lithium-ion batteries using Schrödinger SEI Simulation Workflow

Manav Bhati, Garvit Agarwal, Subodh Tiwari, Mayank Misra, Shaun Kwak, Andrea R. Browning, and Mathew D. Halls, Schrödinger

icon time 8:00am, March 21
icon location Room 2
Modeling phosphorescent OLEDs with ligand field molecular mechanics

Owen Madin, Senior Scientist II, Schrödinger