摘要：Five polymer bonded explosives(PBXs)with the base explosive epsilon-CL-20(hexanitrohexaazaisowurtzi-tane),the most important high energy density compound(HEDC),and five polymer binders(Estane 5703,GAP,HTPB,PEG,and F_(2314))were *** dynamics(MD)method was employed to investigate their binding energies(E_(bind))< compatibility,safety,mechanical properties,and energetic *** information and rules were reported for choosing better binders and guiding formulation design of high energy density material(HEDM).According to the calculated binding energies,the ordering of compatibility and stability of the five PBXs was predicted as epsilon-CL-20/PEG < epsilon-CL-20/ Estane5703 ≈ epsilon-CL-20/GAP < epsilon-CL-20/HTPB < epsilon-CL-20/F_(2314).By pair correlation function g(r)analyses,hydrogen bonds and vdw are found to be the main interactions between the two *** elasticity and isotropy of PBXs based epsilon-CL-20 can be obviously improved more than pure epsilon-CL-20 *** is not by changing the molecular structures of epsilon-CL-20 for each binder to affect the *** safety and energetic properties of these PBXs are mainly influenced by the thermal capability(C_p^(deg))and density(p)of binders,respectively.

摘要：Computational strategies have been employed to investigate the influence of the nature of monomers and cross-linker in order to design three dimensional imprinted polymers with selective recognition sites for L-phenylalanine benzyl ester(L-PABE)***,computational chemistry methods were applied to screen the molar quantity of functional monomers that interact with one mole of the template *** of the nature of functional monomer,cross-linker,and molar ratio were determined computationally using density functional calculations with B3LYP functional and generic 6-31G basis *** acid(MAA)and ethylene glycol dimethacrylate(EGDMA)were used as the functional monomer and crosslinking agent,respectively.L-PABE imprinted polymer layered on multiwalled carbon nanotube(MWCNT)and conventional bulk MIP were synthesised and characterized as *** investigate the influence of pre-organization of binding sites on the selectivity of L-PABE,respective non-imprinted polymers were also ***-MIPs and MIPs exhibited the highest adsorption capacity towards *** synthesized polymers revealed characteristic adsorption features and selectivity towards L-PABE in comparison with those of its enantiomer analogues.

摘要：Two models for prediction of the activity and stability of site-directed mutagenesis on tumor necrosis factor-α are established. The models are based on straightforward structural considerations, which do not require the elaboration of site-directed mutagenesis on the protein core and the hydrophobic surface area by analyzing the properties of the mutated amino acid residues. The reliabilities of the models have been tested by analyzing the mutants of tumor necrosis factor-α (TNF-α) whose two leucine residues (L29, L157) were mutated. Based on these models, a TNF-α mutant with high activity was created by molecular design.

摘要：molecular design is essential and ubiquitous in chemistry,physics,biology,and material *** immense space of available candidate molecules requires novel optimization strategies and algorithms for exploring the space and achieving efficient and effective molecular *** paper summarizes the current progress toward developing practical theoretical optimization schemes for molecular *** particular,we emphasize emergent strategies for inverse molecular *** representative design examples,based on recently developed strategies,are described to demonstrate the principles of inverse molecular design.

摘要：A hybrid pharmacophore approach was used to design and synthesize a series of coumarin derivatives bearing 2-methylbiphenyl moiety, which were evaluated for their in vitro anticancer activities against four cancer cell lines(MCF-75 A549, H460 and HT29) and PD-1/PD-L1 inhibitory activities. Moreover, several compounds with excellent anticancer activities were selected to evaluate the cytotoxicities against one normal cell line(HEK-293). The most promising compound llo showed the best anticancer activities against the four tested cancer cell lines with the IC50 values of 6.45, 8.65, 6,57 and 8.13 gmol/L, respectively, and displayed weak cytotoxicity on the normal cell(HEK-293). Furthermore, screening of PD-1 /PD-L1 inhibitory activity revealed that compound llo could effectively inhibit the binding of PD-1/PD-L1, and the binding interactions of compound llo with PD-L1 protein were explored by molecular docking. All above evidences showed that compound llo might be worthy of further study as a valuable leading compound for the treatment of cancer.

摘要：Objective:To find potential peptide inhibitors against the NS2B/NS3 protease of DENV which in turn,can inhibit the viral replication inside host ***:Cyclic peptides were designed having combination of positively charged amino acids using ChemSketch software and were converted to 3D *** NS3 protein structure was retrieved from Protein Data Bank(PDB)using PDB Id:*** NS3 and cylic peptides were docked using MOE software after structural ***:Through molecular docking it was revealed that most of the peptides bound deeply in the binding pocket of DENV NS2B/NS3 protease an had interactions with catalytic *** 2 successfully blocked the catalytic triad of NS2B/NS3 *** 1,,4 and 6 also had potential interactions with active residues of the NS2B/NS3 protease while all other peptides were in close contact with the active sites of NS2B/NS3 protease thus,these peptides can serve as a potential drug candidate to stop viral ***:*** can be concluded from the study that these peptides could serve as important inhibitors to inhibit the viral replication and need further in-vitro investigations to confirm their efficacy.

摘要：Plants adapt to their changing environments by sensing and responding to physical,biological,and chemical *** to their sessile lifestyles,plants experience a vast array of external stimuli and selectively perceive and respond to specific *** repurposing the logic circuitry and biological and molecular components used by plants in nature,genetically encoded plant-based biosensors(GEPBs)have been developed by directing signal recognition mechanisms into carefully assembled outcomes that are easily *** allow for in vivo monitoring of biological processes in plants to facilitate basic studies of plant growth and *** are also useful for environmental monitoring,plant abiotic and biotic stress management,and accelerating design-build-test-learn cycles of plant *** the advent of synthetic biology,biological and molecular components derived from alternate natural organisms(e.g.,microbes)and/or de novo parts have been used to build *** this review,we summarize the framework for engineering different types of *** then highlight representative validated biological components for building plant-based biosensors,along with various applications of plant-based biosensors in basic and applied plant science ***,we discuss challenges and strategies for the identification and design of biological components for plant-based biosensors.

摘要：This study investigated the potential utility of poly (sodium N-undecanoyl-L-leucyl-valinate) (poly-L-SULV), poly (sodium N-undecanoyl-L-leucyl-alanate) (poly-L-SULA), and poly (sodium N-undecanoyl-glycinate) (poly-SUG) molecular micelles (MMs) as chelators for heavy metal (Cd, Cr, Cu, Co, and Ni) ion remediation of kaolinite clay using D-optimum experimental design. D-optimum experimental design was employed to simultaneously investigate the influence of design variables such as the buffer pH, chelator concentration, and centrifuge speed to evaluate the optimum conditions and to reduce the time and cost of metal ion remediation. The partition coefficients of the metal ion concentrations between the kaolinite clay and chelator equilibrium were also evaluated. In addition, the influence of metal ion concentrations on the remediation capability of the chelators was evaluated by conducting remediation studies at four different (10 ppm, 40 ppm, 60 ppm, and 80 ppm) metal ion concentrations. In general, the results of the remediation efficiency and partition coefficients obtained in this study are highly metal ion dependent and also dependent upon the chelator used for the remediation. Specifically, the remediation efficiency of the molecular micelles was found to be comparable to or better than the corresponding remediation efficiency obtained when SDS or EDTA was used for the remediation. However, at optimum conditions, poly-SULV and poly-L-SULA molecular micelle chelators demonstrated superior remediation efficiencies for Cr, with remediation efficiency of 99.9 ± 8.7% and 99.1 ± 0.7%, respectively.

摘要：Fullerene derivatives as a kind of star carbon materials have received intense investigation because of their three-dimensional shape,anisotropic electron mobility,and high electron ***,the cutting-edge developments of fullerene nanomaterials have had a tremendous impact on a wide range of applications,such as organic solar cells,field effect transistors,and *** explore their full potential applications,research into fullerene-based multilevel nanostructures relying on hierarchical interactions from bottom to top is rapidly *** is of great theoretical and practical significance to prepare multilevel fullerene nanostructures with structural and properties controlled by optimizing the influencing *** review would offer several aspects including the chemical structures of organic molecules and the nanostructures of the organic molecules and fullerene-organic *** monolayers or multilayers,fullerene molecules tend to fall into a space of suitable size,in which the located positions are affected by the intermolecular *** the covered surfaces,fullerenes are more likely to approach the electron-withdrawing units through the donor-acceptor and charge transfer *** the implementation of this review,an exhaustive analysis on the chemical modification,including the molecular backbone and substituents,preformed network synergies,and adsorption sites is *** addition,the relationship between the molecules and structures that illustrates the importance of the molecular design for the controlled fullerenes hybrid nanostructures can be further understood based on the results of the joined experimental and computational investigations.

摘要：(Imido)vanadium(V)-alkylidene complexes of type V(CHSiMe3)(NR)(OR?)(PMe3)2 [R = Ad, C6H5, 2,6-Me2C6H3, 2,6-Cl2C6H3;R?= 2,6-Me2C6H3, 2,6-i Pr2C6H3, 2,6-F2C6H3, C6F5, C6Cl5] exhibited from moderate to remarkable catalytic activities for ringopening metathesis polymerization(ROMP) of norbornene(NBE). The catalytic activities were affected by the ligand substituents, and V(CHSiMe3)(N-2,6-Cl2C6H3)(OC6X5)(PMe3)2(X = F, Cl) demonstrated the exceptionally high catalytic activities for ROMP of *** complexes polymerized cycloheptene(CHPE) and cis-cyclooctene(COE), and ROMP of COE by the OC6 Cl5 analogue proceeded in a living manner even at 80℃, and the activity increased with increasing the temperature up to 120 ℃. Highly active catalysts for ROMP of cyclic olefins(NBE, cyclopentene, and CHPE) can be generated in situ by premixing isolated V(CHSiMe3)(NC6F5)(O-2,6-iPr2C6H3)(PMe3)2 with 1.0 equiv. of C6F5OH or C6Cl5OH via immediate phenoxy exchange;the activity was affected by the kind of phenol added [TOF in the ROMPs of NBE: 4.62 × 10^4 min^–1(upon addition of C6F5OH) versus 37.3 min^–1(none)].