A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
By Chris Oostenbrink, A. Villa, Alan E. Mark, W. V. van Gunsteren. Journal of Computational Chemistry, 2004
3,524 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/0d1ba9f07014aae6b1655510ed384226d1bb1c35
How researchers see this paper
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In Atomic and Molecular Physics, and Optics
- Justin A. Lemkul
- Freddie R. Salsbury Jr.
- Wim F. Vranken
- A. W. Sousa da Silva
- Stefano Moro
- Veronica Salmaso
- Alan E. Mark
- W. V. van Gunsteren
In Molecular Biology
- Martin Weigt
- Justin A. Lemkul
- H. Szurmant
- Alexander Schug
- Freddie R. Salsbury Jr.
- Ivan V. Anishchenko
- Andrea Procaccini
- Petras J. Kundrotas
In Physical and Theoretical Chemistry
- Justin A. Lemkul
- Freddie R. Salsbury Jr.
- Wim F. Vranken
- A. W. Sousa da Silva
- Stefano Moro
- Veronica Salmaso
- Alan E. Mark
- W. V. van Gunsteren
Citations in the corpus
- Nano-engineering of construction materials using molecular dynamics simulations: Prospects and challenges (2018, methodology): “The forcefields including CHARMM [117] and GROMOS [118] are commonly applied.”
- Structural basis of histidine kinase autophosphorylation deduced by integrating genomics, molecular dynamics, and mutagenesis (2012, methodology): “In the explicit water simulation we used Amber99sb-ildn/TIP3P (24), Gromos43a1/ SPC, and Gromos53a6/SPC (25) with a 2-fs time step.”
- Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development (2020, methodology): “Thereafter, several MD studies f SIRT2 have been carried out by Sakkiah and coworkers [80–83] using GROMACS with either GROMOS96 or AMBER03 force field [84].”
- Computational protein structure refinement: Almost there, yet still so far to go (2017, background): “107,112,113 117 While the sampling of disordered peptides is less relevant in the context of structure re fi nement, which generally targets well-folded proteins, a better balance between folded and disordered states may bene fi t the sampling of more dynamic regions such as longer loops that are…”
- Scalable molecular dynamics on CPU and GPU architectures with NAMD. (2020, methodology): “CHARMM 9 and similar academic force fields, e.g., AMBER, 10 OPLS–AA, 11 and GROMOS, 12 are supported, including the CHARMM Drude polarizability model.”