A second case of the -D-/-D- blood in this country is described. A woman, belonging to this rare blood group is from the same region, from which is the first our case published 15 years ago.
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AmberTools.
J Chem Inf Model
October 2023
Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing 48824-1322, Michigan, United States.
AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.
View Article and Find Full Text PDFNo time to delay with large vessel occlusions: Every minute counts.
Neurology
November 2020
From the Departments of Neurology (R.P., M.L.) and Neurosurgery (D.C.), University of Colorado School of Medicine, Aurora.
A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics.
J Chem Phys
August 2020
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
We present a new force field, AMBER ff15ipq-m, for simulations of protein mimetics in applications from therapeutics to biomaterials. This force field is an expansion of the AMBER ff15ipq force field that was developed for canonical proteins and enables the modeling of four classes of artificial backbone units that are commonly used alongside natural α residues in blended or "heterogeneous" backbones: chirality-reversed D-α-residues, the C-methylated α-residue Aib, homologated β-residues (β) bearing proteinogenic side chains, and two cyclic β residues (β; APC and ACPC). The ff15ipq-m force field includes 472 unique atomic charges and 148 unique torsion terms.
View Article and Find Full Text PDFThe Coordination Chemistry of Bio-Relevant Ligands and Their Magnesium Complexes.
Molecules
July 2020
Department of Chemistry, Syracuse University, 111 College Place, Syracuse, NY 13244, USA.
The coordination chemistry of magnesium (Mg) was extensively explored. More recently; magnesium; which plays a role in over 80% of metabolic functions and governs over 350 enzymatic processes; is becoming increasingly linked to chronic disease-predominantly due to magnesium deficiency (hypomagnesemia). Supplemental dietary magnesium utilizing biorelevant chelate ligands is a proven method for counteracting hypomagnesemia.
View Article and Find Full Text PDFImproved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix.
Acta Crystallogr D Struct Biol
January 2020
Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720-8235, USA.
The refinement of biomolecular crystallographic models relies on geometric restraints to help to address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here, an integration of the full all-atom Amber molecular-dynamics force field into Phenix crystallographic refinement is presented, which enables more complete modeling of biomolecular chemistry.
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