An approximate DFT method for QM/MM simulations of biological structures and processes

By Marcus Elstner, T. Frauenheim, Sándor Suhai. 2003

144 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/ff10b4a3919a29c8600669afc88277f9dfef8033

How researchers see this paper

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

In Atomic and Molecular Physics, and Optics

1. Hans Senn
2. Walter Thiel

In Materials Chemistry

1. Walter Thiel
2. Hans Senn

In Molecular Biology

1. Walter Thiel
2. Hans Senn
3. Xin Li
4. Keiji Morokuma
5. Lung Wa Chung
6. Hajime Hirao

Citations in the corpus

• QM/MM Methods for Biological Systems (2006, methodology): “Especially in the context of biomolecular QM/MM studies [115, 152, 153, 739], the semi-empirical, DFT-inspired SCCDFTB (self-consistent-charge density-functional tight-binding [154]) method due to Elstner and co-workers appears promising because it approaches, within the validity domain of the param”