Real-space molecular-dynamics structure refinement

Zhi Chen, Eric Blanc, Michael S. Chapman

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Real-space targets and molecular-dynamics search protocols have been combined to improve the convergence of macromolecular atomic refinement. This was accomplished by providing a local real-space target function for the molecular-dynamics program X-PLOR. With poor isomorphous replacement experimental phases, molecular dynamics does not improve real-space refinement. However, with high-quality anomalous diffraction phases convergence is improved at the start of refinement, and torsion-angle real-space molecular dynamics performs better than other available least-squares or maximum-likelihood methods in real or reciprocal space. It is shown that the improvements result from an optimization method that can escape local minima and from a reduction of overfitting through the implicit use of phases and through use of a local refinement in which errors in remote parts of the structure cannot be mutually compensating.

Original languageEnglish (US)
Pages (from-to)464-468
Number of pages5
JournalActa Crystallographica Section D: Biological Crystallography
Volume55
Issue number2
DOIs
StatePublished - Feb 1 1999

ASJC Scopus subject areas

  • Structural Biology

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