WebAug 4, 2024 · Current methods for calculating partial charges, however, are either slow and scale poorly with molecular size (quantum chemical methods) or unreliable (empirical methods). Here, we present a new charge derivation method based on Graph Nets---a set of update and aggregate functions that operate on molecular topologies and propagate … WebYuanqing Wang (MSKCC) gave a talk about using Graph Nets for fast prediction of atomic partial charges on Oct 14, 2024. The preprint is available on here: ht...
OFF Webinar by Yuanqing Wang: Graph Nets for partial charge prediction ...
WebSep 17, 2024 · Graph Nets for Partial Charge Prediction. Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics … WebAtomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies. Current methods for calculating partial charges, however, are either slow and scale poorly with molecular size (quantum chemical … cipher\u0027s zf
Yuanqing Wang - openforcefield.org
WebGraph Nets for Partial Charge Prediction. Y Wang, J Fass, CD Stern, K Luo, J Chodera. arXiv preprint arXiv:1909.07903, 2024. 9: 2024: OpenMM 7: Rapid development of high performance algorithms for molecular dynamics. 13 (7): e1005659. WebGraph Nets for Partial Charge Prediction Preprint Sep 2024 Yuanqing Wang Josh Fass Chaya D Stern [...] John Chodera Atomic partial charges are crucial parameters for Molecular Dynamics (MD)... WebJan 22, 2024 · Accurate prediction of atomic partial charges with high-level quantum mechanics (QM) methods suffers from high computational cost. ... Tingjun Hou, Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning, Briefings in Bioinformatics, Volume 23, Issue 2, … cipher\\u0027s zf