A5102855163- Crystallography and molecular interactions
- Advanced Chemical Physics Studies
- Molecular Spectroscopy and Structure
- Protein Structure and Dynamics
- Lung Cancer Treatments and Mutations
- DNA and Nucleic Acid Chemistry
- Chemical Synthesis and Analysis
- Luminescence and Fluorescent Materials
- Molecular Sensors and Ion Detection
- Organic Light-Emitting Diodes Research
- Spectroscopy and Quantum Chemical Studies
- Phytochemicals and Antioxidant Activities
- Advanced Antenna and Metasurface Technologies
- Aortic aneurysm repair treatments
- Magnetic Field Sensors Techniques
- Energy Harvesting in Wireless Networks
- Advanced NMR Techniques and Applications
- Inertial Sensor and Navigation
- Porphyrin and Phthalocyanine Chemistry
- Dust and Plasma Wave Phenomena
- Antimicrobial agents and applications
- Earthquake Detection and Analysis
- Chronic Myeloid Leukemia Treatments
- Cancer Mechanisms and Therapy
- Quinazolinone synthesis and applications
National Engineering Research Center of Electromagnetic Radiation Control Materials
2023-2024
Liaoning Normal University
2009-2023
Chinese Academy of Sciences
2012-2017
Shanghai Institute of Organic Chemistry
2015-2017
The Central Hospital of Shaoyang
2014
Shandong University of Arts
2013
Jilin College of the Arts
2013
Abstract A self-consistent fluid model is developed to investigate the radial distributions of dusty plasma parameters in a DC glow discharge, which extended approach particles and transport equations dust are coupled. The electrical interaction between charged considered model. time evolution density, component electric field forces acting on when density tends be stable, obtained analyzed under different discharge currents particle radii. It shown that structure determined mainly by...
A scheme is proposed in this article to predict the cooperativity hydrogen bond chains of formamides, acetamides, and N-methylformamides. The parameters needed are derived from fitting bonding energies MP2/6-31+G** with basis set superposition error (BSSE) correction formamides containing two eight monomeric units. then used calculate individual 9 12 units, acetamides seven N-methylformamides calculation results show that predicted by paper good agreement those obtained calculations...
Abstract An analytic potential energy function is proposed and applied to evaluate the amide–amide amide–water hydrogen‐bonding interaction energies in peptides. The parameters are derived from fitting curves of 10 hydrogen‐bonded training dimers. then employed calculate NH…OC, CH…OC, NH…OH 2 , CO…HOH dimers containing N ‐methylacetamide, acetamide, glycine dipeptide, alanine ‐methylformamide, ‐methylpropanamide, ‐ethylacetamide and/or water molecules. these systems therefore obtained,...
Abstract A method is proposed to rapidly predict the hydrogen bond cooperativity in N ‐methylacetamide chains. The parameters needed are obtained from fittings bonding energies formamide chains containing 2 8 monomeric units. scheme then used calculate individual 7 predicted good agreement with those MP2/6‐31+G** calculations by including BSSE correction. Our further employed larger up 200 units, which MP2 cannot be applied. Based on our scheme, a cooperative effect of over 170 % dimer...
In this work, we tentatively propose that the hydrogen-bonding strength EHB (referring to minimal energy) and its corresponding hydrogen-bond (HB) distance optimal HB dHB) for simple mono-HB systems have an exponential relationship on basis of MP2 DFT computational results. We take a step further indices donor (Idonor) acceptor (Iacceptor), reflecting their intrinsic contributions strength, also relation with hypothetical effective radii (rdonor) (racceptor), respectively. On extensive...
Abstract The binding energies and the equilibrium hydrogen bond distances as well potential energy curves of 48 hydrogen‐bonded amide–thymine amide–uracil dimers are evaluated from analytic function established in our lab recently. calculation results show that obtained good agreement with those MP2/6‐311+G** calculations by including BSSE correction. For all dimers, yields correction within error limits 0.50 kcal/mol for 46 only two differences larger than largest one is 0.60 kcal/mol....
The protonation states of catalytic Asp25/25′ residues remarkably affect the binding mechanism HIV-1 protease–inhibitor complex. Here we report a molecular dynamics simulation study, which includes electrostatic polarisation effect, to investigate influence upon free energy protease and C2-symmetric inhibitor. Good agreements are obtained on inhibitor structure, hydrogen bond network, between our theoretical calculations experimental data. show that Asp25 residue is deprotonated, Asp25′...
Abstract Two chiral (A) 6 B‐typed supramolecular cages were constructed from hydrogen‐bonded C ‐symmetric zinc porphyrin hexamers and 3 pyridyl hexadentates with a core of 1,3,5‐triphenylbenzene. Circular dichroism molecular simulations revealed that the symmetry switched pseudo‐ v to rotational confinement biphenyl backbones at low temperatures, which generated conformationally transfer amplification. This unique phenomenon suggests new strategy develop smart materials high sensitivity...
Accurately characterizing molecular interactions stands as a pivotal requirement for ensuring the reliability of dynamics simulations. In line with our bond-dipole-based interaction model proposed by Gao et al. [X.-C. Gao, Q. Hao and C.-S. Wang, J. Chem. Theory Comput., 2017, 13, 2730-2741.], we have implemented an efficient concise approach to compute electrostatic potential. This methodology capitalizes on polarizable nature chemical bond dipoles, resulting in remarkable simplicity. this...
At present, we have realized that the aggregation-induced emission (AIE) achieves purpose of fluorescence enhancement by restricting rotations to reduce intermolecular or intramolecular energy loss. Based on this idea, synthesized a novel fluorene-based fluorescent compound with restricted rotor rotation stator through Suzuki coupling reaction. The luminescence effect was evaluated comparing its intensity control compound. Finally, theoretical calculations showed presence methyl groups...
Abstract The cooperative enhancement of water binding to the antiparallel β‐sheet models has been studied by quantum chemical calculations at MP2/6‐311++G**//MP2/6‐31G* level. energies two consisting strands diglypeptide are calculated supermolecular approach. Then molecules gradually bonded NH···OH 2 and CO···HOH hydrogen bonds. Our calculation results indicated that bond length atom charge distribution affected addition H O molecules. energy a great improvement increasing cooperativity...
Objective To investigate the security and clinical effect of surgical treatment phacoemulsification foldable intraocular lens implantation with ciliary groove sutured for subluxation in Marfan syndrome.Methods Retrospectively observed data 14 eyes 10 cases suffered from syndrome significant subluxation.The ranges all these were more than 90 degree.All treated way that a posterior chamber sutured.Patients followed up 6 to 12 months.The visual acuity,intraocular pressure,intraocular situation...