Titlebook: Crystallographic and Modeling Methods in Molecular Design; Charles E. Bugg,Steven E. Ealick Book 1990 Springer-Verlag New York, Inc. 1990

脱落

teractive computer program that allows the graphical construction of protein models using fragments extracted from known x-ray crystal structures. An initial α-Carbon conformational template is used to screen and retrieve matching polypeptide fragments from a library of known protein structures. Fra

失误

责任

pester

ional procedures exist for this purpose, but suffer from some operational or scientific limitations. These primarily concern the size of molecules that can be processed, availability of relevant and reliable force-field parameters, or on the need to postulate a number of starting geometries so as to

Expediency

Phenothiazines

synthetic organic chemists who are eager to have our input but who will move on without looking back if we are too slow to answer their questions. They expect computational chemists to either suggest for synthesis novel and patentable compounds that will possess the desired biological profile or to

Narrative

Stability of Folded Conformations by Computer Simulation: Methods and Some Applications,omolecules. Molecular motion is modeled with classical mechanics, using a simple forcefield in which the potential energy is calculated as a sum of terms each of which depends on the coordinates of only a few atoms. Solvation is represented most accurately by including in the sample sufficient solvent molecules to entirely envelop the solute.

袋鼠

The Use of Molecular Dynamics and Free Energy Perturbation Approaches in Simulating the Properties of molecular dynamics in NMR structural refinement, in understanding loop motion and catalytic activity of mutants in triose phosphate isomerase and in the application of free energy perturbation methods in protein design, site-specific mutagenesis and in thermal stability.

Madrigal

BAIL

Inhibitor Binding to Thymidylate Synthase Is Mediated by Different Structural Determinants than Thoofolate(CH.-H.PteGlu) as both the single carbon donor and reductant. Because the folate cofactor is utilized stoichiometrically rather than catalytically, cells must have a mechanism for regenerating CH.-H.PteGlu in order to ensure a continuing supply of dTMP for DNA synthesis. This requirement is m