The conformational analysis of macrocycles is a complex and challenging problem. There
are many factors that contribute to this complexity. These include a large number of degrees …

3.3. 2. Post-acquisition solvent suppression 3.3. 3. Suppression of t2 ridges 3.3. 4. Two-
dimertsional spectral deconvolution 3.4. Nonspecific binding and solvent viscosity effects 4 …

Summary The AQUA and PROCHECK-NMR programs provide a means of validating the
geometry and restraint violations of an ensemble of protein structures solved by solution …

Not so long ago, multivariate analysis consisted solely of linear methods illustrated on small
to medium-sized data sets. Moreover, statistical computing meant primarily batch processing …

A structural motif, the tryptophan zipper (trpzip), greatly stabilizes the β-hairpin conformation
in short peptides. Peptides (12 or 16 aa in length) with four different turn sequences are …

The αVβ3 integrin receptor plays an important role in human tumor metastasis and tumor-
induced angiogenesis. The in vivo inhibition of this receptor by antibodies or by cyclic …

We discuss methodology for multidimensional scaling (MDS) and its implementation in two
software systems, GGvis and XGvis. MDS is a visualization technique for proximity data, that …

Low bioavailability of peptides following oral administration is attributed to their inactivation
in the gastro–intestinal tract through enhanced enzymatic degradation in the gut wall by a …

The location of energy minima on the conformational energy surface of molecules by
computational methods (conformational searching) continues to play a key role in computer …

Neurotoxic assemblies of the amyloid β‐protein (Aβ) have been linked strongly to the
pathogenesis of Alzheimer's disease (AD). Here, we sought to monitor the earliest step in Aβ …