Sign in

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

By Gong Chen and others at
LogoSorbonne Université
and
LogoLJLL
Force Fields (FFs) are an established tool for simulating large and complex molecular systems. However, parametrizing FFs is a challenging and time-consuming task that relies on empirical heuristics, experimental data, and computational data. Recent efforts aim to automate the assignment of FF parameters using pre-existing databases and on-the-fly ab-initio data.... Show more
December 22, 2023
=
0
Loading PDF…
Loading full text...
Similar articles
Loading recommendations...
=
0
x1
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
Click on play to start listening