Retrieval of effective cloud field parameters from radiometric data
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical and Applied Climatology"
DOI: 10.1007/s00704-017-2192-8
Abstract: Clouds play a key role in establishing the Earth’s climate. Real cloud fields are very different and very complex in both morphological and microphysical senses. Consequently, the numerical description of the cloud field is a… read more here.
Keywords: effective cloud; parameters radiometric; cloud field; field ... See more keywords
A field parameters-based method for real-time wear estimation of disc cutter on TBM cutterhead
Sign Up to like & getrecommendations! Published in 2021 at "Automation in Construction"
DOI: 10.1016/j.autcon.2021.103603
Abstract: Abstract In hard rock TBM tunneling, the loss caused by disc cutter wear accounts for a large proportion of time and cost for the entire project. However, existing disc cutter wear prediction models mainly focus… read more here.
Keywords: disc cutter; field parameters; real time; cutter ... See more keywords
Determination of molecular force field parameters for nitronyl nitroxide derivatives using quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2017 at "Polyhedron"
DOI: 10.1016/j.poly.2017.03.009
Abstract: Abstract The molecular force field plays an important role in molecular design. The force field parameters of small molecules were obtained by applying quantum chemical calculations on a limited number of compounds. However, force field… read more here.
Keywords: nitronyl nitroxide; quantum chemical; force field; field ... See more keywords
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c01912
Abstract: The use of computer simulation for binding affinity prediction is growing in drug discovery. However, its wider use is constrained by the accuracy of the free energy calculations. The key sources of error are the… read more here.
Keywords: field parameters; binding affinity; force field;
Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.4c00564
Abstract: We develop ∂-HylleraasMD (∂-HyMD), a fully end-to-end differentiable molecular dynamics software based on the Hamiltonian hybrid particle-field formalism, and use it to establish a protocol for automated optimization of force field parameters. ∂-HyMD is templated… read more here.
Keywords: field; field parameters; particle field; molecular dynamics ... See more keywords
phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00732
Abstract: Phosphorylated amino acids are involved in many cell regulatory networks; proteins containing these post-translational modifications are widely studied both experimentally and computationally. Simulations are used to investigate a wide range of structural and dynamic properties… read more here.
Keywords: field parameters; amino acids; parameters phosphorylated; phosphorylated amino ... See more keywords
Nonbonded Force Field Parameters Derived from Atoms-in-Molecules Methods Reproduce Interactions in Proteins from First-Principles.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01406
Abstract: Noncovalent interactions govern many chemical and biological phenomena and are crucial in protein-protein interactions, enzyme catalysis, and DNA folding. The size of these macromolecules and their various conformations demand computationally inexpensive force fields that can… read more here.
Keywords: atoms molecules; field parameters; force fields; force ... See more keywords
Drude Polarizable Force Field Parametrization of Carboxylate and N-acetyl Amine Carbohydrate Derivatives.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00327
Abstract: In this work, we report the development of Drude polarizable force-field parameters for the carboxylate and N-acetyl amine derivatives, extending the functionality of existing Drude polarizable carbohydrate force field. The force field parameters have been… read more here.
Keywords: force field; drude polarizable; field parameters; force ... See more keywords
Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2022.1002535
Abstract: Force fields for drug-like small molecules play an essential role in molecular dynamics simulations and binding free energy calculations. In particular, the accurate generation of partial charges on small molecules is critical to understanding the… read more here.
Keywords: force field; field parameters; drug like; small molecules ... See more keywords