Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective Radii.

The accuracy of computational models for simulating biomolecules under specific solution pH conditions is critical for properly representing the effect of pH in biological processes. Constant pH (CpH) simulations involving implicit solvent using the AMBER software often incorrectly estimate pK values of aspartate and glutamate residues due to large effective radii stemming from the presence of dummy protons. These inaccuracies stem from problems in the sampled ensembles of titratable residues that can influence other observable pH-dependent behavior, such as conformational change.

Relations of Shared and Unique Components of Personality and Psychosocial Functioning to Depressive Symptoms.

Consistent with theories of depression, several personality (e.g., high neuroticism, low extraversion) and psychosocial (e.

Acute electromyographic responses of deep thoracic paraspinal muscles to spinal manual therapy interventions. An experimental, randomized cross-over study.

This single group, randomized, cross-over study explored whether manual therapy alters motor tone of deep thoracic back muscles by examining resting electromyographic activity (EMG) after 2 types of manual therapy and a sham control intervention. Twenty-two participants with thoracic spinal pain (15 females, 7 males, mean age 28.1 ± 6.

Diet shifts provoke complex and variable changes in the metabolic networks of the ruminal microbiome.

Background: Grazing mammals rely on their ruminal microbial symbionts to convert plant structural biomass into metabolites they can assimilate. To explore how this complex metabolic system adapts to the host animal's diet, we inferred a microbiome-level metabolic network from shotgun metagenomic data.

Results: Using comparative genomics, we then linked this microbial network to that of the host animal using a set of interface metabolites likely to be transferred to the host.

Fine Epitope Mapping of Monoclonal Antibodies to the DNA Repair Protein, RadA.

Repair of DNA damage is vital to the health and survival of all organisms. In Escherichia coli, a protein known as RadA (or Sms) participates in recombinational repair, a process that uses an undamaged DNA strand in one DNA duplex to fill a gap in a homologous DNA strand in a sister DNA duplex. In a prior report, we described the production of monoclonal antibodies (MAbs) specific for RadA.

Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor: Computational design of a CCR5/CXCR4 drug.

The human immunodeficiency virus (HIV) infects healthy human cells by binding to the glycoprotein cluster of differentiation 4 receptors on the surface of helper T-cells, along with either of two chemokine receptors, CC chemokine receptor type 5 (CCR5) or C-X-C chemokine receptor type 4 (CXCR4). Recently, a pyrazolo-piperdine ligand was synthesized and the corresponding biological data showed good binding to both chemokine receptors, effectively blocking HIV-1 entry. Here, we exhaustively assess the atomistic binding interactions of this compound with both CCR5 and CXCR4, and we find that binding is driven by π-stacking interactions between aromatic rings on the ligand and receptor residues, as well as electrostatic interactions involving the protonated piperidine nitrogen.

Aortic arch compliance and idiopathic unilateral vocal fold paralysis.

Unilateral vocal fold paralysis (UVP) occurs related to recurrent laryngeal nerve (RLN) impairment associated with impaired swallowing, voice production, and breathing functions. The majority of UVP cases occur subsequent to surgical intervention with approximately 12-42% having no known cause for the disease (i.e.

Internal abstraction of dynemicin A: An MD approach.

Dynemicin A has the ability to undergo the Bergman cyclization, forming a para-benzyne moiety with the ability to induce DNA strand scission. This property of dynemicin A makes it a promising anti-tumor agent. Past research has shown conclusively that dynemicin A binds to and abstracts a hydrogen atom (H5') from the DNA backbone, but the molecular mechanism of the binding event is not fully understood.

Initial Steps to inform selection of continuation cognitive therapy or fluoxetine for higher risk responders to cognitive therapy for recurrent major depressive disorder.

Responders to acute-phase cognitive therapy (A-CT) for major depressive disorder (MDD) often relapse or recur, but continuation-phase cognitive therapy (C-CT) or fluoxetine reduces risks for some patients. We tested composite moderators of C-CT versus fluoxetine's preventive effects to inform continuation treatment selection. Responders to A-CT for MDD judged to be at higher risk for relapse due to unstable or partial remission (N=172) were randomized to 8 months of C-CT or fluoxetine with clinical management and assessed, free from protocol treatment, for 24 additional months.

Practices and Attitudes of Missouri School Nurses Regarding Immunization Records and Select Immunizations of Graduating High School Seniors.

School nurses play a key role in maintaining a healthy student population, and one of their roles includes maintaining vaccination records. Further, they can play an important role in advocating for human papillomavirus (HPV) and meningococcal vaccination for students. All Missouri public high school nurses were sent an electronic survey addressing the knowledge, attitudes, and practices regarding immunization records and HPV and meningococcal vaccination of high school seniors.

Chronic Blood Pressure Reductions and Increments in Plasma Nitric Oxide Bioavailability.

This study analyzed the effects of 12 weeks of resistance training (RT) on resting blood pressure (BP) and plasma levels of nitric oxide metabolites (NOx) in pre- and hypertensive older women, and evaluated the relationship between these 2 parameters. Thirty-five older women (68.2±5.

Who pays the price for high neuroticism? Moderators of longitudinal risks for depression and anxiety.

Background: High neuroticism is a well-established risk for present and future depression and anxiety, as well as an emerging target for treatment and prevention. The current analyses tested the hypothesis that physical, social and socio-economic disadvantages each amplify risks from high neuroticism for longitudinal increases in depression and anxiety symptoms.

Method: A national sample of adults (n = 7108) provided structured interview and questionnaire data in the Midlife Development in the United States Survey.

Initial severity of depression and efficacy of cognitive-behavioural therapy: individual-participant data meta-analysis of pill-placebo-controlled trials.

The influence of baseline severity has been examined for antidepressant medications but has not been studied properly for cognitive-behavioural therapy (CBT) in comparison with pill placebo.To synthesise evidence regarding the influence of initial severity on efficacy of CBT from all randomised controlled trials (RCTs) in which CBT, in face-to-face individual or group format, was compared with pill-placebo control in adults with major depression.A systematic review and an individual-participant data meta-analysis using mixed models that included trial effects as random effects.

Conflict Adaptation and Cue Competition during Learning in an Eriksen Flanker Task.

Two experiments investigated competition between cues that predicted the correct target response to a target stimulus in a response conflict procedure using a flanker task. Subjects received trials with five-character arrays with a central target character and distractor flanker characters that matched (compatible) or did not match (incompatible) the central target. Subjects' expectancies for compatible and incompatible trials were manipulated by presenting pre-trial cues that signaled the occurrence of compatible or incompatible trials.

Fat-Free Mass Index in NCAA Division I and II Collegiate American Football Players.

Fat-free mass index (FFMI) is a height-adjusted assessment of fat-free mass (FFM), with previous research suggesting a natural upper limit of 25 kg·m in resistance trained male athletes. The current study evaluated upper limits for FFMI in collegiate American football players (n = 235) and evaluated differences between positions, divisions, and age groups. The sample consisted of 2 National Collegiate Athletic Association Division I teams (n = 78, n = 69) and 1 Division II team (n = 88).

A molecular dynamics study of the binary complexes of APP, JIP1, and the cargo binding domain of KLC.

Mutations in the amyloid precursor protein (APP) are responsible for the formation of amyloid-β peptides. These peptides play a role in Alzheimer's and other dementia-related diseases. The cargo binding domain of the kinesin-1 light chain motor protein (KLC1) may be responsible for transporting APP either directly or via interaction with C-jun N-terminal kinase-interacting protein 1 (JIP1).

The PULSE Vision & Change Rubrics, Version 1.0: A Valid and Equitable Tool to Measure Transformation of Life Sciences Departments at All Institution Types.

The PULSE Vision & Change Rubrics, version 1.0, assess life sciences departments' progress toward implementation of the principles of the Vision and Change report. This paper reports on the development of the rubrics, their validation, and their reliability in measuring departmental change aligned with the Vision and Change recommendations.

Level of Integration of Community Health Workers in Missouri Health Systems.

The purpose of this study was to describe the level of integration of community health workers (CHWs) into Missouri public healthcare systems using a cross-sectional survey research design. Representatives of all Missouri Local Public Health Agencies, Rural Health Clinics, and Federally Qualified Health Centers were pre-contacted by telephone to provide the electronic mail of the most knowledgeable person in the facility/location to complete a brief electronic survey on their use of CHWs. 103 representatives of the 273 (37.

Influence of Knee-to-Feet Jump Training on Vertical Jump and Hang Clean Performance.

Stark, L, Pickett, K, Bird, M, and King, AC. Influence of knee-to-feet jump training on vertical jump and hang clean performance. J Strength Cond Res 30(11): 3084-3089, 2016-From a motor learning perspective, the practice/training environment can result in positive, negative, or neutral transfer to the testing conditions.

Inter-Investigator Reliability of Anthropometric Prediction of 1RM Bench Press in College Football Players.

The purpose of this study was to determine the effect of inter-investigator differences in anthropometric assessments on the prediction of one-repetition maximum (1RM) bench press in college football players. Division-II players (n = 34, age = 20.4 ± 1.

Resistance training with dietary intake maintenance increases strength without altering body composition in older women.

Background: Evidence suggests that the aging process tends to lead to sarcopenia and osteoporosis which reduce the quality of life in older women. Resistance training (RT) is widely supported as a means of delaying or offsetting the decline in muscle strength and loss of bone mineral content in older women. The purpose of this investigation was to analyze the effects of a 12-wk RT program (3 times a week) with dietary intake maintenance on muscle strength and body composition of healthy, sedentary older women.

Factors Associated With Intentions to Engage in Vaginal Intercourse Among Sexually Abstinent Missouri High School Freshmen.

Background: We examine personal characteristics, alcohol consumption, normative beliefs, household factors, and extracurricular engagement associated with intentions to have intercourse before marriage among abstinent students.

Methods: Data were analyzed from 245 freshmen enrolled in a school-based abstinence-only-until-marriage program. Two binary logistic regression analyses identified factors associated with intentions to engage in intercourse before marriage and within the next year.

Defined symptom-change trajectories during acute-phase cognitive therapy for depression predict better longitudinal outcomes.

Background: Acute-phase cognitive therapy (CT) is an efficacious treatment for major depressive disorder (MDD), but responders experience varying post-acute outcomes (e.g., relapse vs.

Employee Perceptions of Their Organization's Level of Emergency Preparedness Following a Brief Workplace Emergency Planning Educational Presentation.

A brief emergency planning educational presentation was taught during work hours to a convenience sample of employees of various workplaces in Northern Missouri, USA. Participants were familiarized with details about how an emergency plan is prepared by management and implemented by management-employee crisis management teams - focusing on both employee and management roles. They then applied the presentation information to assess their own organization's emergency preparedness level.