CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and advances in computer hardware, the range of methods and applicability of CHARMM have also grown. This review summarizes major developments that occurred after 2009 when the last review of CHARMM was published.

Evolutionary rewiring of the dynamic network underpinning allosteric epistasis in NS1 of influenza A virus.

Viral proteins frequently mutate to evade or antagonize host innate immune responses, yet the impact of these mutations on the molecular energy landscape remains unclear. Epistasis, the intramolecular communications between mutations, often renders the combined mutational effects unpredictable. Nonstructural protein 1 (NS1) is a major virulence factor of the influenza A virus (IAV) that activates host PI3K by binding to its p85β subunit.

Adjunctive intranasal oxytocin reduces symptoms in schizophrenia patients.

Background: Both human and animal studies suggest oxytocin may have antipsychotic properties. Therefore, we conducted a clinical trial to directly test this notion.

Methods: Nineteen schizophrenia patients with residual symptoms despite being on a stable dose of at least one antipsychotic were enrolled in a randomized, double-blind, crossover study.

Smoked medicinal cannabis for neuropathic pain in HIV: a randomized, crossover clinical trial.

Despite management with opioids and other pain modifying therapies, neuropathic pain continues to reduce the quality of life and daily functioning in HIV-infected individuals. Cannabinoid receptors in the central and peripheral nervous systems have been shown to modulate pain perception. We conducted a clinical trial to assess the impact of smoked cannabis on neuropathic pain in HIV.

Assessment of biogeochemical natural attenuation and treatment of chlorinated solvents, Altus Air Force Base, Altus, Oklahoma.

Biogeochemical reductive dechlorination (BiRD) is a newly recognized method for the remediation or natural attenuation of chlorinated solvents. Chlorinated solvents are rapidly treated by abiotic reaction with reduced mineral iron sulfides. Iron sulfides are formed by naturally occurring sulfate-reducing bacteria when sufficient SO(4)(2-) and organic carbon are present or supplied to sediments containing mineral iron.

Examination of physical and regulatory variables leading to small dam removal in Wisconsin.

The decision to remove or repair a dam depends on multiple variables, many of which encompass both physical and social factors. In Wisconsin, the Department of Natural Resources is mandated to inspect small dams every ten years. A safety inspection often acts as a trigger event to a dam removal or repair decision.

MAROS: a decision support system for optimizing monitoring plans.

The Monitoring and Remediation Optimization System (MAROS), a decision-support software, was developed to assist in formulating cost-effective ground water long-term monitoring plans. MAROS optimizes an existing ground water monitoring program using both temporal and spatial data analyses to determine the general monitoring system category and the locations and frequency of sampling for future compliance monitoring at the site. The objective of the MAROS optimization is to minimize monitoring locations in the sampling network and reduce sampling frequency without significant loss of information, ensuring adequate future characterization of the contaminant plume.

Groundwater monitoring plans at small-scale sites--an innovative spatial and temporal methodology.

An innovative methodology for improving existing groundwater monitoring plans at small-scale sites is presented. The methodology consists of three stand-alone methods: a spatial redundancy reduction method, a well-siting method for adding new sampling locations, and a sampling frequency determination method. The spatial redundancy reduction method eliminates redundant wells through an optimization process that minimizes the errors in plume delineation and the average plume concentration estimation.