Separating chemistry from mechanics

Hydrophobicity of protein surfaces: Separating geometry from chemistry.

To better understand the role of surface chemical heterogeneity in natural nanoscale hydration, we study via molecular dynamics simulation the structure and thermodynamics of water confined between two protein-like surfaces. Each surface is constructed to have interactions with water corresponding to those of the putative hydrophobic surface of a melittin dimer, but is flattened rather than hav...

Theoretical Chemistry I Quantum Mechanics

Microwave chemistry in silicon carbide reaction vials: separating thermal from nonthermal effects.

tool for most organic chemists working in both academic and industrial laboratories. However, there is an ongoing debate in the scientific community on whether the observed dramatic accelerations of reaction rate are mainly a consequence of the high bulk temperatures attained in microwave chemistry, or whether there is a significant contribution of "nonthermal" effects (e.g. a decrease in trans...

Separating Appearance from Deformation

By representing images and image prototypes by linear subspaces spanned by “tangent vectors” (derivatives of an image with respect to translation, rotation, etc.), impressive invariance to known types of uniform distortion can be built into feedforward discriminators. We describe a new probability model that can jointly cluster data and learn mixtures of nonuniform, smooth deformation fields. O...

Separating Structure from Interestingness

Condensed representations of pattern collections have been recognized to be important building blocks of inductive databases, a promising theoretical framework for data mining, and recently they have been studied actively. However, there has not been much research on how condensed representations should actually be represented. In this paper we propose a general approach to build condensed repr...