The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations

Effect of receptor potential on mechanical oscillations in a model of sensory hair cell

Hair cells mediating the senses of hearing and balance rely on active mechanisms for amplification of mechanical signals. In amphibians, hair cells exhibit spontaneous self-sustained mechanical oscillations of their hair bundles. We study the response of the mechanical oscillations to perturbation of the cell's membrane potential in a model for hair bundle of bullfrog saccular hair cells. We identify bifurcation mechanism leading to mechanical oscillations using the membrane potential and the strength of fast adaptation as control parameters and then compute static and dynamic sensitivity of mechanical oscillations to voltage variations. We show that fast adaptation results in the static sensitivity of oscillating hair bundles in the range 0.1–0.2 nm/mV, consistent with recent experimental work. Predicted dynamic response of oscillating hair bundle to voltage variations is characterized by the values of sensitivity of up to 2 nm/mV, enhanced by the presence of fast adaptation

The Evaluation of Cystosonography accuracy in diagnosis of Vesicoureteral Reflux in children

Background: Vesicoureteral reflux (VUR) affects approximately 1% of children. It is a risk factor for acute pyelonephritis. Reflux has been identified in 30-50% of children following urinary tract infection. Reflux nephropathy is one of the causes of hypertension and end stage renal disease in children. The primary diagnostic procedure for evaluation of VUR in children is fluoroscopic voiding cystography (VCUG) and radionuclide cystography (RNC). Many investigators have used voiding urosonography (VUS) for the diagnosis of reflux in an effort to eliminate the radiation exposure especially during follow-up period. Methods: We analyzed 25 children with suspected VUR who underwent RNC and VUS concurrently in Labbafi Nejad Hospital in Tehran. Reflux was diagnosed in 8 patients by RNC and in 9 patients by VUS. One case with reflux in RNC was not detected by VUS, and 2 cases with reflux in VUS were not detected by RNC. Findings: The diagnosis of reflux by these two procedures (RNC and VUS) was comparable (p=0.000, r=0.728). In addition, grades of reflux reported by these procedures were also comparable (p=0.000, r=0.724). We considered RNC as the method of choice for reflux diagnosis. The specifity of VUS was 88% and its sensitivity 87%. Accuracy of this imaging was 88% (PPV=77%, NPV=94%). Conclusions: These results showed that VUS is a valuable procedure in follow-up and screening of patients with vesicoureteral reflux

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The developments of the open-source Open-Molcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via interfaces with other packages. These community developments span a wide range of topics in computational chemistry, and are presented in thematic sections associated with electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report represents a useful summary of these developments, and it offers a solid overview of the chemical phenomena and processes that OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations