A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations

By Vincent Kräutler, W. V. van Gunsteren, P. Hünenberger. Journal of Computational Chemistry, 2001

1,151 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/995719871e89a8ab7f6a3ebca13b61aaf6f1f7b8

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. Stefano Piana
2. David E. Shaw
3. Ron O. Dror
4. Paul Robustelli

In Molecular Biology

1. Ron O. Dror
2. David E. Shaw
3. Brian K. Kobilka
4. Stefano Piana
5. Paul Robustelli
6. William I. Weis
7. D. Rosenbaum
8. A. Kruse

Citations in the corpus

• Developing a molecular dynamics force field for both folded and disordered protein states (2018, methodology): “Bonds involving hydrogen atoms were restrained to their equilibrium lengths using the M-SHAKE algorithm (50).”
• Structure and Dynamics of the M3 Muscarinic Acetylcholine Receptor (2012, methodology): “All bond lengths to hydrogen atoms were constrained using M-SHAKE”