Constructing smooth potentials of mean force, radial distribution functions, and probability densities from sampled data.
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Summary
It is shown that the issues of poor sampling due to a Jacobian factor can be resolved using a biased resampling scheme, while the requirement of a large number of Fourier modes is mitigated through an automated piecewise construction approach.
- Type
- article
- Published
- 2009-12-02
- Cited by
- 27
- References
- 29
- Access
- Open access
- OpenAlex
- https://openalex.org/W2029775615
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:28534494
Keywords
Probability density function, Statistical physics, Mathematics, Physics, Statistics
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- Finding a Needle in a Haystack: The Role of Electrostatics in Target Lipid Recognition by PH Domains
- In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion
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- 15N-H-Related Conformational Entropy Changes Entailed By Plexin-B1 RBD Dimerization: Combined Molecular Dynamics/NMR Relaxation Approach.
- Optimization and Automation of the Construction of Smooth Free Energy Profiles.
- Free Energy Landscape of Protein-like Chains Interacting under Discontinuous Potentials
- Characterization of the F−-water and Cl−-water hydrogen bonds in aqueous solution: From “interior” (I) to “surface” (S) states
- Implementation of the bin hierarchy method for restoring a smooth function from a sampled histogram
- Temperature and size dependent surface energy of metallic nano-materials
- Molecular Dynamics Properties without the Full Trajectory: A Denoising Autoencoder Network for Properties of Simple Liquids.
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