Results 1 to 10 of about 46,856 (107)

Anomalous amide proton chemical shifts as signatures of hydrogen bonding to aromatic sidechains [PDF]

Magnetic Resonance, 2021
Hydrogen bonding between an amide group and the p-π cloud of an aromatic ring was first identified in a protein in the 1980s. Subsequent surveys of high-resolution X-ray crystal structures found multiple instances, but their preponderance was determined ...
K. Baskaran, C. W. Wilburn, J. R. Wedell, L. M. I. Koharudin, E. L. Ulrich, A. D. Schuyler, H. R. Eghbalnia, A. M. Gronenborn, J. C. Hoch   +8 more
doaj   +1 more source

Water Accessibility Refinement of the Extended Structure of KirBac1.1 in the Closed State

Frontiers in Molecular Biosciences, 2021
NMR structures of membrane proteins are often hampered by poor chemical shift dispersion and internal dynamics which limit resolved distance restraints. However, the ordering and topology of these systems can be defined with site-specific water or lipid ...
Reza Amani, Charles D. Schwieters, Collin G. Borcik, Isaac R. Eason, Ruixian Han, Benjamin D. Harding, Benjamin D. Harding, Benjamin J. Wylie   +7 more
doaj   +1 more source

CASP11--An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline. [PDF]

PLoS ONE, 2016
In silico prediction of a protein's tertiary structure remains an unsolved problem. The community-wide Critical Assessment of Protein Structure Prediction (CASP) experiment provides a double-blind study to evaluate improvements in protein structure ...
Axel W Fischer, Sten Heinze, Daniel K Putnam, Bian Li, James C Pino, Yan Xia, Carlos F Lopez, Jens Meiler   +7 more
doaj   +1 more source

Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber

IUCrJ, 2022
A procedure has been developed for the refinement of crystallographic protein structures based on the biomolecular simulation program Amber. The procedure constructs a model representing a crystal unit cell, which generally contains multiple protein ...
Oleg Mikhailovskii, Yi Xue, Nikolai R. Skrynnikov   +2 more
doaj   +1 more source

Of Criteria and Men—Diagnosing Atypical Parkinsonism: Towards an Algorithmic Approach

Brain Sciences, 2021
Diagnosing atypical parkinsonism can be an error-exposed undertaking in the context of elaborate criteria coupled with time restraints on their comprehensive application.
Liviu Cozma, Mioara Avasilichioaei, Natalia Dima, Bogdan Ovidiu Popescu   +3 more
doaj   +1 more source

A qualitative system dynamics model for effects of workplace violence and clinician burnout on agitation management in the emergency department

BMC Health Services Research, 2022
Background Over 1.7 million episodes of agitation occur annually across the United States in emergency departments (EDs), some of which lead to workplace assaults on clinicians and require invasive methods like physical restraints to maintain staff and ...
Ambrose H. Wong, Nasim S. Sabounchi, Hannah R. Roncallo, Jessica M. Ray, Rebekah Heckmann   +4 more
doaj   +1 more source

Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases

Biomolecules, 2022
Lytic Polysaccharide Monooxygenases (LPMOs) oxidatively cleave recalcitrant polysaccharides. The mechanism involves (i) reduction of the Cu, (ii) polysaccharide binding, (iii) binding of different oxygen species, and (iv) glycosidic bond cleavage ...
Sanchari Banerjee, Sebastian J. Muderspach, Tobias Tandrup, Kristian Erik Høpfner Frandsen, Raushan K. Singh, Johan Ørskov Ipsen, Cristina Hernández-Rollán, Morten H. H. Nørholm, Morten J. Bjerrum, Katja Salomon Johansen, Leila Lo Leggio   +10 more
doaj   +1 more source

Stunning Compliance in Halal Slaughter: A Review of Current Scientific Knowledge

Animals, 2023
Muslim scholars are not unanimous on the issue of the application of stunning in the halal slaughtering of animals. Appropriate stunning makes animals unconscious instantaneously, thus avoiding unnecessary pain and stress during the slaughtering of ...
Awis Qurni Sazili, Pavan Kumar, Muhammad Nizam Hayat   +2 more
doaj   +1 more source

New and Updated Features in Phenix for Macromolecular Structure Determination [PDF]

Structural Dynamics
In this presentation, we will highlight the newest developments in Phenix. Our newest release, Phenix 2.0, includes the following new features: more accurate restraints for ligands in situ using quantum mechanical calculations, quantum refinement for ...
Billy K Poon
doaj   +1 more source

Conjoined use of EM and NMR in RNA structure refinement. [PDF]

PLoS ONE, 2015
More than 40% of the RNA structures have been determined using nuclear magnetic resonance (NMR) technique. NMR mainly provides local structural information of protons and works most effectively on relatively small biomacromolecules.
Zhou Gong, Charles D Schwieters, Chun Tang   +2 more
doaj   +1 more source