Distributed multipole analysis, or how to describe a molecular charge distribution

By A. Stone. 1981

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

1. Shuo Zhang
2. Yang Liu
3. David A. Case
4. Lei Xie
5. G. Day
6. Freddie R. Salsbury Jr.
7. Alexey V. Onufriev
8. Junmei Wang

Citations in the corpus

• Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes (2022, methodology): “2) With the approximation of adding dipoles onto atomic positions in the distributed multipole analysis (DMA) approach [33], we can write ® μ = ∑i (® rc,iqi + ® μi ), where ® μi is the associated partial dipole of node i .”
• Current approaches to predicting molecular organic crystal structures (2011, background): “These multipoles can be derived directly from a calculated molecular wavefunction (114, 115) or fitted to the ESP, in the same way as charges are usually derived (99, 116).”
• Force fields for protein simulations. (2003, methodology): “The similar distributed multipole analysis (DMA; Stone, 1981) and cumulative atomic multipole moments (CAMM; Sokalski and Poirier, 1983) protocols are examples of this approach.”