Implicit Solvation Using the Superposition Approximation (IS-SPA): Extension to Peptides in a Polar Solvent.

Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition approximation, provides a platform to achieve these goals. IS-SPA was originally developed to handle nonpolar solutes in a polar solvent and did not accurately capture polar solvation.

Residue-Level Allostery Propagates through the Effective Coarse-Grained Hessian.

The long-ranged coupling between residues that gives rise to allostery in a protein is built up from short-ranged physical interactions. Computational tools used to predict this coupling and its functional relevance have relied on the application of graph theoretical metrics to residue-level correlations measured from all-atom molecular dynamics simulations. The short-ranged interactions that yield these long-ranged residue-level correlations are quantified by the effective coarse-grained Hessian.

Predictors of treatment outcome for youth receiving intensive residential treatment for obsessive-compulsive disorder (OCD).

Little is known about the predictors of outcome from intensive residential treatment of OCD. This study aimed to examine age, gender, and baseline OCD severity, as well as measures of comorbid anxiety and depressive, internalizing/externalizing, and inattention symptoms, as predictors of treatment outcome in adolescents receiving intensive residential treatment for OCD. The sample comprised 314 adolescents aged 13-17 years with treatment-resistant OCD and a Children's Yale-Brown Obsessive-Compulsive Scale Self-Report (CY-BOCS-SR) total score ≥16.

Initial Aggregation and Ordering Mechanism of Diphenylalanine from Microsecond All-Atom Molecular Dynamics Simulations.

Self-assembled diphenylalanine (FF) nanostructures have recently been demonstrated to be interesting materials for antibacterial and anticancer applications. These applications, among others, seek to take advantage of the high-order and resulting appealing physical properties of FF nanostructures by modifying the peptide in some way to achieve specific functionality. To rationally design modifications to the dipeptide that allow for this behavior, the driving forces of FF self-assembly must be understood.

Elucidating Structural Evolution of Perylene Diimide Aggregates Using Vibrational Spectroscopy and Molecular Dynamics Simulations.

Perylene diimides (PDIs) are a family of molecules that have potential applications to organic photovoltaics. These systems typically aggregate cofacially due to π-stacking interactions between the aromatic perylene cores. In this study, the structure and characteristics of aggregated N, N'-bis(2,6-diisopropylphenyl)-3,4,9,10-perylenetetracarboxylic diimide (common name lumogen orange), a perylene diimide (PDI) with sterically bulky imide functional groups, were investigated using both experimental vibrational spectroscopy and molecular dynamics (MD) simulations.

Multimodal Residential Treatment for Adolescent Anxiety: Outcome and Associations with Pre-treatment Variables.

This study aimed to determine the effect of a multimodal residential treatment program for severe adolescent anxiety, and examine whether treatment outcome was associated with pre-treatment anxiety, comorbid disorders, or participant age or gender. Participants were 70 adolescents (61.4% female, mean age = 15.

Family accommodation of anxiety symptoms in youth undergoing intensive multimodal treatment for anxiety disorders and obsessive-compulsive disorder: Nature, clinical correlates, and treatment response.

Background: Family accommodation is associated with a range of clinical features including symptom severity, functional impairment, and treatment response. However, most previous studies in children and adolescents investigated family accommodation in samples of youth with obsessive-compulsive disorder (OCD) or anxiety disorders receiving non-intensive outpatient services.

Aims: In this study, we aimed to investigate family accommodation of anxiety symptoms in a sample of youth with clinical anxiety levels undergoing an intensive multimodal intervention for anxiety disorders or OCD.

Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution.

An analytic method to assign optimal coarse-grained charges based on electrostatic potential matching is presented. This solution is the infinite size and density limit of grid-integration charge-fitting and is computationally more efficient by several orders of magnitude. The solution is also minimized with respect to coarse-grained positions which proves to be an extremely important step in reproducing the all-atom electrostatic potential.

Residential treatment outcomes for adolescents with obsessive-compulsive disorder.

Objective: We examined outcomes from a residential treatment program emphasizing exposure and response prevention (ERP) to determine if the typically robust response to this treatment in outpatient settings extends to patients treated in this unique context.

Method: One hundred and seventy-two adolescents with primary Obsessive-compulsive disorder (OCD) completed measures at admission and discharge. Almost all (92.

Cardiac evaluation of collegiate student athletes: a medical and legal perspective.

Physicians participate in the screening, routine medical supervision, and disqualification process of collegiate student athletes today. Physicians and universities evaluating collegiate student athletes for athletic participation should understand the meticulous medical process necessary to make eligibility/disqualification decisions and the associated liability issues. It is the responsibility of a team physician to take the lead role in the college sports medical evaluation process.