Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation

By W. Weber, P. Hünenberger, James Andrew McCammon. 2000

260 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/4f35aca3575884f38599ccbf060e21b6f5ffe7fb

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. James C. Gumbart
2. Emad Tajkhorshid
3. Christophe Chipot
4. Elizabeth Villa
5. Laxmikant V. Kalé
6. Robert D. Skeel
7. James C. Phillips
8. Rosemary Braun

In Molecular Biology

1. Christophe Chipot
2. James C. Phillips
3. James C. Gumbart
4. Emad Tajkhorshid
5. Laxmikant V. Kalé
6. Robert D. Skeel
7. Klaus Schulten
8. Markus J. Buehler

Citations in the corpus

• Scalable molecular dynamics with NAMD (2005, background): “Ewald summation is considered more reliable than a cutoff scheme [13,14,15], although it is noted that the artificial periodicity can lead to bias in free energy [16,17], and can artificially stabilize a protein which should have unfolded quickly [18].”