The recently developed effective fragment potential (EFP) method is used to study the effect of two, four, six, and eight solvating water molecules on the Menshutkin reaction between ammonia and methyl bromide. The EFP method reproduces all ab initio geometries and energetics (including zero-point energy, thermal, and entropy effects) for the two-water case very accurately. Energetics from all ...

BACKGROUND The exploration of microarray data and data from other high-throughput projects for hypothesis generation has become a vital aspect of post-genomic research. For the non-bioinformatics specialist, however, many of the currently available tools provide overwhelming amounts of data that are presented in a non-intuitive way. METHODOLOGY/PRINCIPAL FINDINGS In order to facilitate the in...

The impact of human activities on environmental degradation has been increasing over time, and ecological footprint measures the environment. An increase in created alarming situations around globe. This study explores causes Pakistan’s high (EFP). asymmetric analysis fossil fuels renewable energy consumption EFP carried out from 1990 to 2020. results obtained NARDL approach revealed that posit...

The systematic fragmentation method fragments a large molecular system into smaller pieces, in such a way as to greatly reduce the computational cost while retaining nearly the accuracy of the parent ab initio electronic structure method. In order to attain the desired (sub-kcal/mol) accuracy, one must properly account for the nonbonded interactions between the separated fragments. Since, for a...

Estrogen-responsive endometrial cancer (EC) is prevalent in uterine cancer. Its precise molecular mechanisms remain to be elucidated partly because of limited availability estrogen-sensitive EC models recapitulating clinical pathophysiology. We previously established patient-derived cell (EC-PDC) spheroid culture with high expression estrogen receptor α (ERα). Using this EC-PDC, we study the tr...

We consider the one-dimensional XXX spin 1/2 Heisenberg antiferromagnet at zero temperature and zero magnetic field. We are interested in a probability of formation of a ferromagnetic string P (n) in the antiferromagnetic ground-state. We call it emptiness formation probability [EFP]. We suggest a new technique for computation of the EFP in the inhomogeneous case. It is based on the quantum Kni...

The gradient for the fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFP), denoted by FMO∕EFP, was developed and applied to polypeptides solvated in water. The structures of neutral and zwitterionic tetraglycine immersed in water layers of 2.0, 2.5, 3.0, 3.5, 4.0, and 4.5 Å are investigated by performing FMO∕EFP geometry optimizations at the RHF∕cc-pVDZ le...

Objective: Verify the correlation of the improvement of the degree of dyspnea by BME with improved pulmonary performance verified by Expiratory Flow Peak (EFP) and Peripheral Oxygen Saturation (PO2S). Methods: Analytical, cross-sectional study with 124 patients during an asthma crisis, who received care at a Pneumology emergency service. Heart rate, respiratory frequency EFP, PO2S were evaluate...