AMoRE, an integrated molecular replacement program in protein crystallography: some applications to multibody systems

Implementation of molecular replacement in AMoRe.

An account is given of the molecular replacement method as implemented in the package AMoRe. The overall strategy of the method is presented and the main functions used in the package are described. The most important features of AMoRe are the quality of the fast rotation and translation functions and the facility of multiple inputs to translation and rigid-body refinement functions, which allo...

MOLREP: an Automated Program for Molecular Replacement

MOLREP is an automated program for molecular replacement which utilizes effective new approaches in data processing and rotational and translational searching. These include an automatic choice of all parameters, scaling by Patterson origin peaks and sott resolution cutoff. One of the cornerstones of the program is an original full-symmetry translation function combined with a packing function....

Applications of molecular replacement to G protein-coupled receptors

G protein-coupled receptors (GPCRs) are a large class of integral membrane proteins involved in regulating virtually every aspect of human physiology. Despite their profound importance in human health and disease, structural information regarding GPCRs has been extremely limited until recently. With the advent of a variety of new biochemical and crystallographic techniques, the structural biolo...

X-CHIP: An Integrated Platform for High-Throughput Protein Crystallography

Multibody minimum-energy trajectory with applications to protein folding

This work addresses the optimal control of multibody systems being actuated with control forces in order to find a dynamically feasible minimum-energy trajectory of the system. The optimal control problem and its constraints are integrated in a discrete version of the equation of motion allowing the minimization of system energy with respect to a discrete state and control trajectory. The work ...