The implementation of a fast and accurate QM/MM potential method in Amber

By Ross C. Walker, Michael F. Crowley, David A. Case. Journal of Computational Chemistry, 2008

373 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/3905cffb161fdca91d452821759bc9251e12c6d4

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. Romelia Salomón-Ferrer
2. Ross C. Walker
3. David A. Case
4. Freddie R. Salsbury Jr.

In Molecular Biology

1. Romelia Salomón-Ferrer
2. Ross C. Walker
3. David A. Case
4. Chanjin Jung
5. Jingyu Lee
6. Bilal Shaker
7. Dokyun Na
8. Sajjad Ahmad

Citations in the corpus

• An overview of the Amber biomolecular simulation package (2013, methodology): “Explicit solvent long-range QM/MM electrostatic interactions are accounted for using a QM/MM compatible version of the PME approach, 65 whereas implicit solvation is handled by a QM/MM compatible version of the regular Amber GB models.”
• In silico methods and tools for drug discovery (2021, methodology): “Thus, a hybrid QM/MM approach has been used to understand the dynamic behavior of chemical reactions at the molecular level [200,202,203].”