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gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS.
Journal of Chemical Theory and Computation, 2021Molecular mechanics/Poisson-Boltzmann (Generalized-Born) surface area is one of the most popular methods to estimate binding free energies. This method has been proven to balance accuracy and computational efficiency, especially when dealing with large ...
Mario S. Valdés-Tresanco +3 more
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Computational Techniques for Multiphase Flows, 2010
Guan Heng Yeoh, Jiyuan Tu
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Guan Heng Yeoh, Jiyuan Tu
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Surface Free Energy. Surface Tension
1993The surface tension γ and the (specific) surface free energy σ of a crystal face with area A are related by γ = σ+ A•(dσ/dA) [1]. There is some confusion in the literature in properly using γ and σ; for a more recent discussion of the difference between σ and γ, see [2 to 4].
Gerhard Czack +3 more
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Chemical Reviews, 2019
Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods for binding free energy prediction since they are more accurate than most scoring functions of ...
Ercheng Wang, Huiyong Sun, Junmei Wang
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Molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods for binding free energy prediction since they are more accurate than most scoring functions of ...
Ercheng Wang, Huiyong Sun, Junmei Wang
exaly +2 more sources
SIAM Review, 2013
We explore the notion of angle of repose for granular materials. As an illustration, we solve free surface problems for centrifuged granular piles. These have recently been considered as an affordable and simple way to experiment with powders and dust in reduced gravity environments such as on the Moon or on Mars.
Rachael Gordon-Wright, Pierre A. Gremaud
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We explore the notion of angle of repose for granular materials. As an illustration, we solve free surface problems for centrifuged granular piles. These have recently been considered as an affordable and simple way to experiment with powders and dust in reduced gravity environments such as on the Moon or on Mars.
Rachael Gordon-Wright, Pierre A. Gremaud
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2023
Cusp shapes are widely observed in nature, most famously as the bright caustic lines on the inside of a coffee cup. This can be understood from the fact that a cusp arises from the smooth deformation of a parameterized curve. Remarkably, the same generic cusp can be formed on the surface of a viscous fluid with surface tension, as demonstrated by Jeong
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Cusp shapes are widely observed in nature, most famously as the bright caustic lines on the inside of a coffee cup. This can be understood from the fact that a cusp arises from the smooth deformation of a parameterized curve. Remarkably, the same generic cusp can be formed on the surface of a viscous fluid with surface tension, as demonstrated by Jeong
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2019
This chapter treats waves that affect only relatively thin layers at the surface of a body of water, called free surface waves, and which therefore are essentially complementary to shallow water waves.
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This chapter treats waves that affect only relatively thin layers at the surface of a body of water, called free surface waves, and which therefore are essentially complementary to shallow water waves.
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Free-surface Flow Lagrangian Sensitivities
50th AIAA Aerospace Sciences Meeting including the New Horizons Forum and Aerospace Exposition, 2012A Continuous Lagrangian Sensitivity Equation Method is presented for free-surface ows. Using a front-tracking approach, the free-surface matches one of the boundaries of the computational domain and follows its deformations in time while grid motions are accounted for by an Arbitrary Lagrangian Eulerian approach.
Lise Charlot +3 more
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Layering at Free Liquid Surfaces
Physical Review Letters, 2001Physical Review ...
E, Chacón +3 more
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