Machine-learned force fields for thermal neutron scattering law evaluations
Not Available
Wormald, J. L. (ORCID:0000000177275967)↗
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Results for “forcing fields”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties
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Shin, Yun Kyung (ORCID:000000018198001X)↗
Martini 3 Coarse-Grained Force Field for Cholesterol
Cholesterol plays a crucial role in biomembranes by regulating various properties, such as fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the Martini model, Martini 3, offers significant improvements in interaction balance, molecular packing, and inclusion of new bead types and sizes. However, the release of the new model resulted in the need to reparameterize many core molecules, including cholesterol. Here, we describe the development and validation of a Martini 3 cholesterol model, addressing issues related to its bonded setup, shape, volume, and hydrophobicity. In conclusion, the proposed model mitigates some limitations of its Martini 2 predecessor while maintaining or improving the overall behavior.
59 BASIC BIOLOGICAL SCIENCES↗
Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Many-Body Neural Network-Based Force Field for Structure-Based Coarse-Graining of Water
Not provided.
Chemistry↗
A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions
Not provided.
Chemistry↗