2021 Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Neeraj Rai, Mississippi State University

Co-Chair

Nav Nidhi Rajput, Tufts University

Presentations

03:30 PM

(637a) Revisiting the Trappe Force Field for Organophosphorus Compounds: Sarin, DMMP, and Dimp
Alina Emelianova, Elizaveta Basharova, Andrei Kolesnikov, Evaristo Villaseco Arribas, Ella Ivanova, Gennady Gor

03:45 PM

(637b) Development of a Coarse Grained Discontinuous Molecular Dynamics Forcefield for Peptoids
Erik Santiso, Rakshit Jain, Carol Hall

04:00 PM

(637c) Data-Driven Many-Body Models for Molecular Fluids
Francesco Paesani

04:15 PM

(637d) Development of All-Atomistic Polarizable Force Fields for Molecular Simulations of Electronic Polarization Effects in Interfacial Phenomena
Rahul Prasanna Misra, Daniel Blankschtein

04:30 PM

(637e) Benchmark of Topology Automated Force-Field Interactions (TAFFI)
Bumjoon Seo, Brett Savoie, Qiyuan Zhao, Zih-Yu Lin

04:45 PM

(637f) Developing Phase-Transferable Machine Learning Force Fields of Molten Salts
Haimeng Wang, Ryan S. DeFever, Yong Zhang, Shobha Sharma, Matthew S Emerson, Claudio J Margulis, Edward Maginn

05:00 PM

(637g) Interface Force Field for sp3 Diamond Crystal Structures: Regression-Driven Development
Katarina Odak, Hendrik Heinz, Alan Weimer, Julie Nguyen

05:15 PM

(637h) Integrated Strategy for Formulation of Realistic Potential Models for Simulation of Block Copolymers
Sahar Zenoozi, Peter J. Ludovice, Clifford Henderson, Jakin B. Delony, Nohemi Trevino-Garrido

05:30 PM

(637i) Development of Coarse-Grained Forcefields for the Self-Assembly of Ceramide-Based Lipid Membranes
Christopher Iacovella, Parashara Shamaprasad, Chloe Frame, Annette Bunge, Clare McCabe

05:45 PM

(637j) Development and Benchmarking of Small Molecule Force Fields in the Open Force Field Initiative
Michael Shirts, Michael K. Gilson, John Chodera, David L. Mobley