The FoF (Filet-O-Fish) Turning Point to OpenFF (Open Force Field) — Under the Surface Podcast

Listen to the next episode of our podcast, Under the Surface. In episode 18, The FoF (Filet-O-Fish) Turning Point to OpenFF (Open Force Field), we chat with @Lily Wang, Science Lead at the Open Force Field Initiative (@OpenFF), about the unexpected, very human moment that set her on the path to computational chemistry — a cold Filet‑O‑Fish eaten at 1 a.m. after a disastrous night in the lab.

Lily shares that she first wanted to study art. Still, a close friend's lupus diagnosis inspired her to choose science instead, leading to advancements in molecular simulation and force fields that benefit computational chemistry research.

We also cover recent advances in molecular modeling, such as neural-network-based charge models and improved protein force fields, to excite researchers about future innovations.

Topics:

Lily's path from the arts to computational chemistry
What OpenFF and OMSF actually do
Building more advanced force fields
Sage 2.3 and neural‑network charge models
Expanding force fields for proteins and nucleic acids
Funding open science and partnering with industry

Listener discretion is advised.

Timestamps:

(02:27) What is OpenFF?
(04:10) How to make models more accurate.
(05:42) What made her want to be a scientist in the first place.
(07:37) The moment she realized working with computers in chemistry was perfect for her.
(15:42) How scientists use computers to study the outside of cells.
(20:22) The difference between super-detailed and simpler computer models scientists use to study chemistry.
(26:23) How sharing science models helps people in schools and company teams to make faster progress.
(35:03) How scientists can share what they learn without giving away anyone's secrets.
(46:18) What's new in Sage 2.3?
(52:05) Why it's tricky to model electricity in molecules, and where scientists are going next with this research.
(54:45) Two ways scientists build their models.
(58:45) Looking ahead: Quantum mechanics and AI could change how scientists work in the future.
(01:08:15) The Deschenes Dilemma: Lily shares what she might do if she weren't a scientist.

Resources & Links:

Connect with Lily Wang: