Development and evaluation of the single amino acid potential force field (SAAP force field)

Iterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

Reconstruction of Solar Coronal Linear Force-Free Magnetic Field

Wolf2Pack - Portal Based Atomistic Force-Field Development

In this contribution we introduce the technical concept and implementation details concerning the front end of our force-field optimization workflow package for intramolecular degrees of freedom, called Wolf2Pack. The package's design follows our belief that parameter optimization should be a user-driven, but program guided, workflow with specific modular tasks that reduce human errors and save...

The Conformations of 1-Thiacyclooctan-3-One Dynamic Nuclear Magnetic Resonance and Force-Field Calculation

The 1H and natural-abundance 13C-NMR spectra of 1-thiacyclooctan-3-one (1) have been measured from 25 to -100°C. Coalescence is observed in the 1H-NMR spectra of (1) at about -80°C, and attributed to ring inversion in a boat-chair conformation, which is the predominant conformation of (1). The free energy of activation (DG¹</s...

the relationship between field-related cognitive styles and global reading comprehension of hypertext

this study investigates the relationship between field-related cognitive styles and global reading comprehension of hypertext. technically, field dependency is prevailing dominance of field on perception of parts, while global comprehension is skim-like reading to grasp the general content. in this research project, 60 senior and junior students of arak university majoring in english literature...