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Advances in methods and algorithms in a modern quantum chemistry program package.
Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces. Expand
Skiplist-based concurrent priority queues
  • N. Shavit, I. Lotan
  • Computer Science
  • Proceedings 14th International Parallel and…
  • 1 May 2000
It is shown that a concurrent skiplist structure, following a simple set of modifications, provides a concurrent priority queue with a higher level of parallelism and significantly less contention than the fastest known heap-based algorithms. Expand
Real-space protein-model completion: an inverse-kinematics approach.
A method has been developed that combines fast inverse-kinematics algorithms with a real-space torsion-angle refinement procedure in a two-stage approach to fit missing main-chain fragments into the electron density between two anchor points. Expand
Efficient maintenance and self-collision testing for Kinematic Chains
A novel hierarchical representation of a kinematic chain allowing for efficient incremental updates and relative position calculation is introduced, enabling high performance collision detection, self-collision testing, and distance computation. Expand
Approximation of protein structure for fast similarity measures
It is shown that structural similarity between proteins can be decided well with much less information than what is used in common similarity measures, and similarity measures that use this approximation are highly correlated to the exact similarity measures and are therefore useful, e.g., as fast filters. Expand
Cannabis (Medical Marijuana) Treatment for Motor and Non–Motor Symptoms of Parkinson Disease: An Open-Label Observational Study
The study suggests that cannabis might have a place in the therapeutic armamentarium of PD, with significant improvement of sleep and pain scores and no significant adverse effects of the drug were observed. Expand
Tumefactive demyelination and a malignant course in an MS patient during and following fingolimod therapy
An MS patient who developed a giant cavitating brain lesion under fingolimod is presented and brain biopsy revealed the lesion to be due to an active demyelinating inflammatory process. Expand
Retinal Nerve Fiber Layer May Be Better Preserved in MOG-IgG versus AQP4-IgG Optic Neuritis: A Cohort Study
Following ON, RNFL is better preserved in eyes of patients with MOG-IgG antibodies compared to those with AQP4-IGG antibodies, correlating with better visual outcomes. Expand
An Analytical Electrostatic Model for Salt Screened Interactions between Multiple Proteins.
While the current formulation describes solutions based on simple spherical geometries, it appears possible to reformulate these electrostatic expressions to smoothly increase spatial resolution back to greater molecular detail of the dielectric boundaries. Expand
Algorithm and Data Structures for Efficient Energy Maintenance during Monte Carlo Simulation of Proteins
Monte Carlo simulation (MCS) is a common methodology to compute pathways and thermodynamic properties of proteins. A simulation run is a series of random steps in conformation space, each perturbingExpand