CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems.

Colorectal cancer risk information presented by a nonphysician assistant does not increase screening rates.

Objective: To determine the effectiveness of presenting individualized colorectal cancer (CRC) risk information for increasing CRC screening rates in primary care patients at above-average risk of CRC.

Design: Randomized controlled trial.

Setting: Georgia Regents University in Augusta-an academic family medicine clinic in the southeastern United States.

Nonalcoholic fatty liver disease: diagnosis and management.

Nonalcoholic fatty liver disease is characterized by excessive fat accumulation in the liver (hepatic steatosis). Nonalcoholic steatohepatitis is characterized by steatosis, liver cell injury, and inflammation. The mechanism of nonalcoholic fatty liver disease is unknown but involves the development of insulin resistance, steatosis, inflammatory cytokines, and oxidative stress.

Diagnosis and management of IBS in adults.

Irritable bowel syndrome is defined as abdominal discomfort or pain associated with altered bowel habits for at least three days per month in the previous three months, with the absence of organic disease. In North America, the prevalence of irritable bowel syndrome is 5 to 10 percent with peak prevalence from 20 to 39 years of age. Abdominal pain is the most common symptom and often is described as a cramping sensation.

Racial disparities and barriers to colorectal cancer screening in rural areas.

Introduction: This study examined barriers to colorectal cancer (CRC) screening in people living in rural areas.

Methods: We identified 2 rural counties with high rates of CRC and randomly contacted county residents by telephone using a published listing.

Results: Six hundred thirty-five of the 1839 eligible respondents (34.

Diagnosis and management of upper gastrointestinal bleeding.

Upper gastrointestinal bleeding causes significant morbidity and mortality in the United States, and has been associated with increasing nonsteroidal anti-inflammatory drug use and the high prevalence of Helicobacter pylori infection in patients with peptic ulcer bleeding. Rapid assessment and resuscitation should precede the diagnostic evaluation in unstable patients with severe bleeding. Risk stratification is based on clinical assessment and endoscopic findings.

Eosinophilic ascites, an unusual presentation of eosinophilic gastroenteritis: A case report and review.

Eosinophilic ascites (EA) is a rare disorder of unknown etiology that has been reported in both adult and pediatric patients. It is a part of the syndrome of eosinophilic gastroenteritis, which is characterized by eosinophilic infiltration of any or all layers of the gut wall and may involve any segment of the gastrointestinal tract. Peripheral eosinophilia may or may not be present.

Salmonella newport bacteremia in a 12-day-old infant.

In the United States, Salmonella infections (salmonellosis) cause multiple medical problems. Although the most common presenting symptom is diarrhea, bacteremia can also occur. An estimated 1.

Acute-on-chronic liver failure: extracorporeal liver assist devices.

Purpose Of Review: Acute-on-chronic liver failure (ACLF), a syndrome precipitated by acute liver injury in patients with advanced cirrhosis, is associated with multiorgan dysfunction and high rates of mortality. Liver support systems have been developed in an attempt to improve survival of patients with ACLF by providing a bridge until recovery of the native liver function.

Recent Findings: Nonbiological devices such as molecular adsorbent recirculating system (MARS) and fractionated plasma separation and adsorption (Prometheus) are effective in improving severe hepatic encephalopathy and cholestasis, have good safety and tolerability profiles and are frequently employed in patients with ACLD; however, randomized controlled trials (RCTs) failed to show improvement in survival.

Hepatitis C: diagnosis and treatment.

Hepatitis C, a common chronic bloodborne infection, is found in approximately 2 percent of adults in the United States. Chronic infection is associated with serious morbidity and mortality (e.g.

Hepatitis B: diagnosis and treatment.

Although an estimated 1 million persons in the United States are chronically infected with hepatitis B virus, the prevalence of hepatitis B has declined since the implementation of a national vaccination program. Hepatitis B virus is transmitted in blood and secretions. Acute infection may cause nonspecific symptoms, such as fatigue, poor appetite, nausea, vomiting, abdominal pain, low-grade fever, jaundice, and dark urine; and clinical signs, such as hepatomegaly and splenomegaly.

Face and construct validity of a computer-based virtual reality simulator for ERCP.

Background: Currently, little evidence supports computer-based simulation for ERCP training.

Objective: To determine face and construct validity of a computer-based simulator for ERCP and assess its perceived utility as a training tool.

Design: Novice and expert endoscopists completed 2 simulated ERCP cases by using the GI Mentor II.

Diverticular bleeding.

Diverticular bleeding is a common cause of lower gastrointestinal hemorrhage. Patients typically present with massive and painless rectal hemorrhage. If bleeding is severe, initial resuscitative measures should include airway maintenance and oxygen supplementation, followed by measurement of hemoglobin and hematocrit levels, and blood typing and crossmatching.

Colonoscopy polypectomy management in Glanzmann's thrombasthenia.

Glanzmann's thrombasthenia (GT) is a rare autosomal recessive bleeding syndrome characterized by abnormal Glycoprotein IIb/IIIa complex (GIIb/IIIa) on platelets with resultant abnormality in platelet aggregation. There is very little information regarding polypectomy management in GT. We report a single patient with this rare disease, who underwent sequential endoscopic management of large colon polyps.

Hydrogen peroxide improves the visibility of ulcer bases in acute non-variceal upper gastrointestinal bleeding: a single-center prospective study.

Background: Acute non-variceal upper gastrointestinal bleeding (ANVB) or hemorrhage (used interchangeably) is an emergency. Endoscopically applied hydrogen peroxide (H2O2) has been shown to improve visualization of the ulcer base.

Aims: To test the hypothesis that ulcer base clot clearance with 3% H2O2 improves the visualization of ANVB lesions compared to water alone.

Association of the actin-binding protein transgelin with lymph node metastasis in human colorectal cancer.

Metastatic dissemination of primary tumors is responsible for 90% of colorectal cancer (CRC) deaths. The presence of positive lymph nodes, which separates stage I/II from stage III CRC, is a particularly key factor in patient management. Here, we describe results of a quantitative proteomic survey to identify molecular correlates of node status.

What every gastroenterologist needs to know about common anorectal disorders.

Anorectal complaints are very common and are caused by a variety of mostly benign anorectal disorders. Many anorectal conditions may be successfully treated by primary care physicians in the outpatient setting, but patients tend not to seek medical attention due to embarrassment or fear of cancer. As a result, patients frequently present with advanced disease after experiencing significant decreases in quality of life.

Normal values for pharyngeal pH monitoring.

Objectives: We performed a prospective study of asymptomatic adult volunteers to establish normative values of pharyngeal pH using a novel pH probe.

Methods: The Dx-pH probe is a novel pH device capable of measuring liquid and aerosolized acid levels. Twenty asymptomatic patients (Reflux Symptom Index less than 10 and Reflux Finding Score less than 6) underwent simultaneous investigation with this probe placed in the oropharynx and a dual antimony probe placed in the hypopharynx and esophagus.

The current state of proteomics in GI oncology.

Proteomics refers to the study of the entire set of proteins in a given cell or tissue. With the extensive development of protein separation, mass spectrometry, and bioinformatics technologies, clinical proteomics has shown its potential as a powerful approach for biomarker discovery, particularly in the area of oncology. More than 130 exploratory studies have defined candidate markers in serum, gastrointestinal (GI) fluids, or cancer tissue.

Pregnancy-associated liver disorders.

Liver disorders associated with pregnancy include hyperemesis gravidarum (HG), intrahepatic cholestasis of pregnancy (ICP), preeclampsia, syndrome of hemolysis, elevated liver enzymes and low platelets (HELLP), and acute fatty liver of pregnancy (AFLP). These conditions are relatively common and unique to pregnancy and are more likely to occur at certain terms of gestation specific to each condition. They can be associated with significant maternal and fetal morbidity and mortality.

Attitudes toward performance of endoscopic colon cancer screening by family physicians.

Background And Objectives: This study's purpose was to examine attitudes of family physicians and gastroenterologists toward family physician performance of lower endoscopy in general practice.

Methods: A mailed survey was sent to 1,563 board-certified physicians in Georgia (1,303 family physicians, 260 gastroenterologists). Respondents were asked to describe their practice of lower endoscopy procedures and colorectal (CRC) screening preferences.

Four cases of patients with gastrointestinal granular cell tumors.

We present four cases of gastrointestinal granular cell tumors (GCT) with a literature review. Gastrointestinal granular cell tumors, a benign neural tumor thought to arise from Schwann cells, can occur in several areas, including the gastrointestinal tract. Studies suggest that endoscopic ultrasound and endoscopic removal is the treatment of choice for esophageal GCTs if they are small in size (< 2 cm) and do not involve the muscularis propria.

The use of the internet in data assimilation in rare diseases.

The incidence and prevalence of achalasia is 0.6/100,000 people per year and 1/10,000, respectively. It is difficult then for one center to accumulate a large cohort of patients.

Patient with markedly elevated CA 19-9 not associated with malignancy.

A 66-year-old white male presented with jaundice, pruritus, and a 30-pound weight loss over two months. Physical examination revealed scleral icterus. Laboratory evaluation revealed ALT 161 U/L, AST 290 U/L, alkaline phosphatase 2004 U/L, GGT 2,552 U/L, total bilirubin 10.