Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation.

Efficient computational screenings are integral to materials discovery in highly sought-after gas adsorption and storage applications, such as CO capture. Preprocessing techniques have been developed to render experimental crystal structures suitable for molecular simulations by mimicking experimental activation protocols, particularly residual solvent removal. Current accounts examining these preprocessed materials databases indicate the presence of assorted structural errors introduced by solvent removal and preprocessing, including improper elimination of charge-balancing ions and ligands.

MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks.

Accurate computation of the gas adsorption properties of MOFs is usually bottlenecked by the DFT calculations required to generate partial atomic charges. Therefore, large virtual screenings of MOFs often use the QEq method which is rapid, but of limited accuracy. Recently, machine learning (ML) models have been trained to generate charges in much better agreement with DFT-derived charges compared to the QEq models.

Tunable Method for the Preparation of Layered Double Hydroxide Nanoparticles and Mesoporous Mixed Metal Oxide Electrocatalysts for the Oxygen Evolution Reaction.

Preparation of high-performance and durable electrocatalysts for anion exchange membrane water electrolysis is a crucial step toward the broad implementation of this technology. Here, we present an easily tunable, one-step hydrothermal method for the preparation of Ni-based (NiX, X = Co, Fe) layered double hydroxide nanoparticles (LDHNPs) for the oxygen evolution reaction (OER), using tris(hydroxymethyl)aminomethane (Tris-NH) for particle growth control. The LDHNPs are used as building blocks of mesoporous mixed metal oxides (MMOs) with a block copolymer template (Pluronic F127), followed by thermal treatment at 250 °C.

The HEALED SBU Library of Chemically Realistic Building Blocks for Construction of Hypothetical Metal-Organic Frameworks.

Advancements in hypothetical metal-organic framework (hMOF) databases and construction tools have resulted in a rapidly expanding chemical design space for nanoporous materials. The bulk of these hypothetical structures are constructed using structural building units (SBUs) derived from experimental MOF structures, often collected from the CoRE-MOF database. Recent investigations into the state of these deposited experimental structures' chemical accuracy identified an array of common structural errors, including omitted protons, missing counterions, and disordered structures.

Regulating angiogenesis: a new therapeutic strategy.

Angiogenesis is the proliferation of endothelial and smooth muscle cells to form new blood vessels. Largely muted after adolescence, angiogenesis may be reignited by cancerous cells. Neoangiogenesis plays a primary role in tumor growth and metastases.

Prevention and treatment of osteoporosis: does the future belong to hormone replacement therapy?

Estrogen replacement therapy (ERT) after menopause prevents the development of osteoporosis and reduces the risk of fracture. Other potential benefits are cardioprotection--probably related to the effects of estrogen on lipid profile and fibrinogen levels--and a delay in the onset of Alzheimer's disease and perhaps amelioration of the disease. ERT, however, increases the risk of endometriosis and endometrial cancer unless given with a progestin for at least 10 days per menstrual cycle.

Intention-to-treat analysis in randomized trials: who gets counted?

This article discusses the rationale and implications associated with the selection and use of analysis strategies for randomized clinical trials as they relate to protocol deviations. The topics addressed specifically are the conceptual and methodologic approaches and biases of clinical efficacy and effectiveness assessment. Examples are provided that highlight the consequences of different analytic strategies, particularly regarding intention-to-treat analysis.

The eleventh international conference on AIDS: cautious celebration in Vancouver.

For the first time in the short but turbulent history of the International Conference on AIDS (acquired immune deficiency syndrome), participants found themselves in the midst of a sea change in the treatment of human immunodeficiency virus (HIV) disease. Scientists, health policy experts, politicians, and AIDS activists alike shared the anticipation. Report after report heralded improved outcomes in patients receiving combination therapy rather than monotherapy with reverse transcriptase inhibitors, particularly when investigators combined these agents with newly available protease inhibitors.

Treating elevated cholesterol levels: the great Satan in perspective.

The purpose of this review is to provide perspective on the developments leading to the recognition of high cholesterol levels as a risk factor for coronary heart disease (CHD). Another objective is to consider the unfolding controversies regarding the relative value of cholesterol-lowering drug therapy in primary and secondary prevention. Should physicians use lipid-lowering drugs to treat patients with elevated cholesterol levels but no clinical evidence of coronary disease, or limit intervention to patients with a previous history of angina, coronary angioplasty, coronary artery bypass surgery, or myocardial infarction? This review finds inadequate data to support a recommendation for screening large populations for the presence of elevated cholesterol levels or for primary prevention in those known to have high cholesterol.

Contemporary use of and future roles for heparin in antithrombotic therapy.

Although heparin therapy is an established component of the prevention and treatment of thromboembolic disease, recent advances have resulted in improvements in the clinical use of this agent. Studies have shown that weight-based dosing influences significantly both the time to reach a therapeutic intensity of anticoagulation and the incidence of thromboembolic recurrence. It is now considered the standard of care.

Helicobacter pylori and gastrointestinal disease.

New paradigms are few and far between. The discovery that peptic ulcer disease is the result of an infection by a previously unrecognized microorganism rather than the consequence of excess secretion of gastric acid aptly qualifies as a paradigm shift. Eradication of Helicobacter pylori from the stomach by antibacterial agents heals ulcers at least as effectively as H2-blockers.

Will the Nineties Be the Decade We Lost the Battle Against Drug-Resistant Microbes?

Antimicrobial resistance is reaching epidemic proportions. Bacteria have developed an impressive array of defenses to protect themselves against potent compounds. The widespread emergence of resistance has complicated the treatment of infections due to Staphylococcus, Streptococcus, Enterococcus, Neisseria, Haemophilus, gram-negative enteric bacilli, and Pseudomonas.

Meta-analysis. A review of its place in therapeutic decision making.

The potential value of meta-analysis has captured the imagination of many investigators. Epidemiologists have, appropriately, greeted its broad application with considerable caution, yet practical matters, such as the need to consolidate and extract information from available data, have forced a more accepting approach. Meta-analysis has been employed in many clinical settings to evaluate efficacy and safety of a variety of therapeutic interventions.