gebhart/patrepeval huggingface dataset:
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions (1996)

This article defines the parameterization and performance of MMFF94 for intermolecular interactions. It specifies the novel “buffered” functional forms used for treating van der Waals (vdW) and electrostatic interactions, and describes the use of : (1) high quality ab initio data to parameterize vdW interactions involving aliphatic hydrogens; and (2) HF/6-31G* calculations on hydrogen-bonded complexes to parameterize nonbonded interactions in polar systems. Comparisons show that appropriate trends in the HF/6-31G* data are well reproduced by MMFF94 and that intermolecular interaction energies and geometries closely parallel those given by the highly regarded OPLS force field. A proper balance between solvent–solvent, solvent–solute, and solute–solute interactions, critically important for prospective success in aqueous simulations, thus appears to be attained. Comparison of MMFF94, OPLS, CHELPG electrostatic potential fit, QEq, Gasteiger, and Abraham charges for 20 small molecules and ions also shows the close correspondence between MMFF94 and OPLS. As do OPLS and all current, widely used force fields, MMFF94 employs “effective pair potentials” which incorporate in an averaged way the increases in polarity which occur in high dielectric media. Some limitations of this approach are discussed and suggestions for possible enhancements to MMFF94's functional form are noted. © 1996 John Wiley & Sons, Inc.
Towards a Method of Dynamic Vocal Tract Shapes Generation by Combining Static 3D and Dynamic 2D MRI Speech Data (2019)

We present an algorithm for augmenting the shape of the vocal tract using 3D static and 2D dynamic speech MRI data.While static 3D images have better resolution and provide spatial information, 2D dynamic images capture the transitions.The aim of this work is to combine strong points of these two types of data to obtain better image quality of 2D dynamic images and extend the 2D dynamic images to the 3D domain.To produce a 3D dynamic consonant-vowel (CV) sequence, our algorithm takes as input the 2D CV transition and the static 3D targets for C and V. To obtain the enhanced sequence of images, the first step is to find a transformation between the 2D images and the mid-sagittal slice of the acoustically corresponding 3D image stack, and then find a transformation between neighbouring sagittal slices in the 3D static image stack.Combination of these transformations allows producing the final set of images.In the present study we first examined the transformation from the 3D mid-sagittal frame to the 2D video in order to improve image quality and then we examined the extension of the 2D video to the 3rd dimension with the aim to enrich spatial information.
Advances in the Treatment of Amyloidosis (2007)

All forms of amyloidosis are characterized by the deposition of extracellular fibrils in various tissues. These fibrils are the result of the misfolding of a protein from its normal α-helical configuration into a β-pleated sheet. Amyloid fibrils are rigid, linear, and nonbranching and measure approximately 7.5 to 10 nm in width.1 The structure of the β-pleated sheet allows the binding of Congo red stain, which emits a characteristic apple-green birefringence under polarized light. The disease is often devastating, and options for treatment are limited.There are distinct types of amyloidosis, which are classified according to the protein composition of the . . .