From bonds to interactions: comprehensive molecular characterization polarizable bond-dipole approach.

Accurately characterizing molecular interactions stands as a pivotal requirement for ensuring the reliability of molecular dynamics simulations. In line with our bond-dipole-based interaction model proposed by Gao [X.-C.

Non-contact Robust Respiration Detection By Using Radar-Depth Camera Sensor Fusion.

In this paper, a non-contact respiration detection scheme based on Doppler radar-depth camera sensor fusion has been proposed. A continuous-wave (CW) Doppler radar sensor and a depth camera are used to measure the respiratory motion separately. Then the Bayesian sensor fusion algorithm is used to estimate the cycle-to-cycle breathing rate.

Review-Novel synthetic curcuminoids: Not merely an anticancer agent.

Curcumin, a natural polyphenolic compound derived from turmeric (Curcuma longa L), has proven to exhibit biological activity towards different kinds of diseases. But the low oral bioavailability results in a limited application in clinic treatment. Recently, numerous curcumin derivatives were synthesized by the modification of three important functional groups: The aromatic o-methoxy phenolic group, a seven conjugated carbon linker and the β-diket one moiety.

Methyl-restricted rotor rotation on the stator produces high-efficiency fluorescence emission: a new strategy to achieve aggregation-induced emission.

At present, we have realized that the aggregation-induced emission (AIE) achieves the purpose of fluorescence enhancement by restricting rotations to reduce intermolecular or intramolecular energy loss. Based on this idea, we synthesized a novel fluorene-based fluorescent compound with a restricted rotor rotation on the stator through the Suzuki coupling reaction. The luminescence effect was evaluated by comparing its fluorescence intensity with that of the control compound.

Serum iron levels are an independent predictor of in-hospital mortality of critically ill patients: a retrospective, single-institution study.

Objective: This study aimed to examine the relationship between serum iron levels and in-hospital mortality in critically ill patients.

Methods: We retrospectively studied 250 critically ill patients who received treatment at the intensive care unit between June 2015 and May 2017. Blood chemistry and hepatic and renal function were measured.

Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength.

In this work, we tentatively propose that the hydrogen-bonding strength E (referring to the minimal hydrogen-bonding energy) and its corresponding hydrogen-bond (HB) distance (referring to the optimal HB distance d) for simple mono-HB systems have an exponential relationship on the basis of MP2 and DFT computational results. We take a step further and propose that the hydrogen-bonding indices of the donor (I) and acceptor (I), reflecting their intrinsic contributions to hydrogen-bonding strength, also have an exponential relation with the hypothetical effective hydrogen-bond radii of the donor (r) and acceptor (r), respectively. On the basis of extensive quantum-mechanical calculations, relevant assumptions about the hydrogen-bonding index are rationalized.

Temperature-Responsive Chiral (A)6B Supramolecular Cages Based on Conformational Preferences.

Two chiral (A)6B-typed supramolecular cages were constructed from hydrogen-bonded C6 -symmetric zinc porphyrin hexamers and chiral C3-symmetric pyridyl hexadentates with a core of 1,3,5-triphenylbenzene. Circular dichroism and molecular simulations revealed that the symmetry of the supramolecular cages switched from pseudo-C3v to C3 with the rotational confinement of the biphenyl backbones at low temperatures, which generated conformationally chiral transfer and amplification. This unique phenomenon suggests a new strategy to develop smart materials with high sensitivity and excellent reversibility.

Rapid evaluation of the binding energies in hydrogen-bonded amide-thymine and amide-uracil dimers in gas phase.

The binding energies and the equilibrium hydrogen bond distances as well as the potential energy curves of 48 hydrogen-bonded amide-thymine and amide-uracil dimers are evaluated from the analytic potential energy function established in our lab recently. The calculation results show that the potential energy curves obtained from the analytic potential energy function are in good agreement with those obtained from MP2/6-311+G** calculations by including the BSSE correction. For all the 48 dimers, the analytic potential energy function yields the binding energies of the MP2/6-311+G** with BSSE correction within the error limits of 0.

A scheme for rapid prediction of cooperativity in hydrogen bond chains of formamides, acetamides, and N-methylformamides.

A scheme is proposed in this article to predict the cooperativity in hydrogen bond chains of formamides, acetamides, and N-methylformamides. The parameters needed in the scheme are derived from fitting to the hydrogen bonding energies of MP2/6-31+G** with basis set superposition error (BSSE) correction of the hydrogen bond chains of formamides containing from two to eight monomeric units. The scheme is then used to calculate the individual hydrogen bonding energies in the chains of formamides containing 9 and 12 monomeric units, in the chains of acetamides containing from two to seven monomeric units, in the chains of N-methylformamides containing from two to seven monomeric units.

Rapid prediction of the hydrogen bond cooperativity in N-methylacetamide chains.

A method is proposed to rapidly predict the hydrogen bond cooperativity in N-methylacetamide chains. The parameters needed are obtained from the fittings to the hydrogen bonding energies in the formamide chains containing 2 to 8 monomeric units. The scheme is then used to calculate the individual hydrogen bonding energies in N-methylacetamide chains containing 2 to 7 monomeric units.

An analytic potential energy function for the amide-amide and amide-water intermolecular hydrogen bonds in peptides.

An analytic potential energy function is proposed and applied to evaluate the amide-amide and amide-water hydrogen-bonding interaction energies in peptides. The parameters in the analytic function are derived from fitting to the potential energy curves of 10 hydrogen-bonded training dimers. The analytic potential energy function is then employed to calculate the N-H.