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Domestication of many plants has correlated with dramatic increases in fruit size. In tomato, one quantitative trait locus (QTL), fw2.2, was responsible for a large step in this process. When transformed into large-fruited cultivars, a cosmid derived from the fw2.2 region of a small-fruited wild species reduced fruit size by the predicted amount and had the(More)
Pairwise interaction models to recognize native folds are designed and analyzed. Different sets of parameters are considered but the focus was on 20 x 20 contact matrices. Simultaneous solution of inequalities and minimization of the variance of the energy find matrices that recognize exactly the native folds of 572 sequences and structures from the protein(More)
The results of an optimization of a folding potential are reported. The complete energy function is modeled as a sum of pairwise interactions with a flexible functional form. The relevant distance between two amino acids (2 - 9 A) is divided into 13 intervals, and the energy of each interval is optimized independently. We show, in accord with a previous(More)
The design of scoring functions (or potentials) for threading, differentiating native-like from non-native structures with a limited computational cost, is an active field of research. We revisit two widely used families of threading potentials: the pairwise and profile models. To design optimal scoring functions we use linear programming (LP). The LP(More)
The Unit-vector RMS (URMS) is a new technique to compare protein chains and to detect similarities of chain segments. It is limited to comparison of C(alpha) chains. However, it has a number of unique features that include exceptionally weak dependence on the length of the chain and efficient detection of substructure similarities. Two molecular dynamics(More)
A molecular dynamics simulation of myoglobin provides the first direct demonstration that the potential energy surface of a protein is characterized by a large number of thermally accessible minima in the neighborhood of the native structure (for example, approximately 2000 minima were sampled in a 300-picosecond trajectory). This is expected to have(More)
An algorithm is presented to compute time scales of complex processes following predetermined milestones along a reaction coordinate. A non-Markovian hopping mechanism is assumed and constructed from underlying microscopic dynamics. General analytical analysis, a pedagogical example, and numerical solutions of the non-Markovian model are presented. No(More)
Cyclodextrin glycosyltransferase (CGTase) is an enzyme belonging to the alpha-amylase family that forms cyclodextrins (circularly linked oligosaccharides) from starch. X-ray work has indicated that this cyclization reaction of CGTase involves a 23-A movement of the nonreducing end of a linear malto-oligosaccharide from a remote binding position into the(More)
Time courses for intramolecular NO and O2 recombination to native and three position 29 mutants of sperm whale myoglobins were measured after laser photolysis on picosecond and nanosecond time scales. The rates for the first phase of NO recombination were 1.8, 2.5, 29, and > or = 100 ns-1 for Ala29, Val29, Leu29 (native), and Phe29 myoglobin, respectively,(More)
  • Ron Elber
  • Current opinion in structural biology
  • 2005
The outstanding challenges in computer simulations of biological macromolecules are related to their complexity. Part of the complexity of biological systems concerns their physical size. Enumerating atoms ranging from a few in small signal molecules to the millions of particles in biological complexes is an obvious example of biological hierarchy. Another(More)