Theoretical advances have led to a procedure for automatic solution of macromolecular structures with up to ~6000 non-H atoms in the ASU, resolutions up to 2.3 Å and heavy atoms in the unit cell #DirectMethods #PattersonMap #ProbabilisticApproach doi.org/10.1107/S205...
August 27, 2026 at 2:02 PM
Theoretical advances have led to a procedure for automatic solution of macromolecular structures with up to ~6000 non-H atoms in the ASU, resolutions up to 2.3 Å and heavy atoms in the unit cell #DirectMethods #PattersonMap #ProbabilisticApproach doi.org/10.1107/S205...
Is it possible to create a program that automatically leads from experimental data to phases of a sufficiently high quality that automatic model-building programs can end with accurate molecular models? #DirectMethods #PattersonMap #ProbabilisticApproach doi.org/10.1107/S205...
May 18, 2026 at 3:05 PM
Is it possible to create a program that automatically leads from experimental data to phases of a sufficiently high quality that automatic model-building programs can end with accurate molecular models? #DirectMethods #PattersonMap #ProbabilisticApproach doi.org/10.1107/S205...
Discussing #StructureSolution in Chem255, highlighting one of the key contributions of Isabella Karle: helping turn #DirectMethods into a practical tool for solving #CrystalStructures #IUCr 🔬 pubs.acs.org/doi/10.1021/...
@pubs.acs.org #Crystallography #Education
@pubs.acs.org #Crystallography #Education
The Posthumous Nobel Prize in Chemistry. Volume 2. Ladies in Waiting for the Nobel Prize
Isabella Karle’s greatest contribution to crystallography was delivering the first experimental proofs that the mathematics developed by her husband Jerome Karle in tandem with Herbert Hauptman were, ...
pubs.acs.org
March 6, 2026 at 2:45 AM
Discussing #StructureSolution in Chem255, highlighting one of the key contributions of Isabella Karle: helping turn #DirectMethods into a practical tool for solving #CrystalStructures #IUCr 🔬 pubs.acs.org/doi/10.1021/...
@pubs.acs.org #Crystallography #Education
@pubs.acs.org #Crystallography #Education
Maria Cristina Burla et al.: Updating direct methods V. Phasing when triplet invariants are estimated via the Patterson map ##DirectMethods##PattersonMap##ProbabilisticApproach... ##IUCrhttps://journals.iucr.org/paper?S2059798326000732
Updating direct methods V. Phasing when triplet invariants are estimated via the Patterson map
Crystal structures of proteins and nucleic acids with data resolution up to 2.2 Å are solved via a novel direct-methods program using the Pattterson map as prior information.
journals.iucr.org
February 10, 2026 at 1:00 AM
Maria Cristina Burla et al.: Updating direct methods V. Phasing when triplet invariants are estimated via the Patterson map ##DirectMethods##PattersonMap##ProbabilisticApproach... ##IUCrhttps://journals.iucr.org/paper?S2059798326000732
Jordi Rius: The general equation of δ direct methods and the novel SMAR algorithm residuals using the absolute value of ρ and the zero conversion of negative ripples ##SMARPhasingAlgorithm##DeltaGEQ##DirectMethods... ##IUCrhttps://journals.iucr.org/paper?S2053273324009628
The general equation of δ direct methods and the novel SMAR algorithm residuals using the absolute value of ρ and the zero conversion of negative ripples
The general equation of the δ direct methods is established and used to define one of the two residuals of the SMAR phasing algorithm. These residuals utilize the absolute value of ρ and the zero conversion of slightly negative Fourier ripples (≥50% of the cell volume) and lead to overdetermination for atomic resolution diffraction data. Due to its architecture, the SMAR algorithm is particularly well suited for Deep Learning. Alternatively, when solved for ρ, the general equation provides a simple derivation of the already known δM tangent formula, the core of the δM recycling algorithm.
journals.iucr.org
November 20, 2024 at 1:00 AM
Jordi Rius: The general equation of δ direct methods and the novel SMAR algorithm residuals using the absolute value of ρ and the zero conversion of negative ripples ##SMARPhasingAlgorithm##DeltaGEQ##DirectMethods... ##IUCrhttps://journals.iucr.org/paper?S2053273324009628