In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-...In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes （SWCNT＇s） is established to describe the nonlinear stress-strain curve of SWCNT＇s and to predict both the elastic properties and breaking strain of SWCNT＇s during tensile deformation. An analysis based on the virtual internal bond （VIB） model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT＇s.展开更多
A molecular structural mechanics approach combining with finite element analysis(MSM/FEA) was applied to study the microstructure and tensile behaviors of bamboo-like carbon nanotubes(BCNTs). The mathematical model of...A molecular structural mechanics approach combining with finite element analysis(MSM/FEA) was applied to study the microstructure and tensile behaviors of bamboo-like carbon nanotubes(BCNTs). The mathematical model of tensile behaviors of BCNTs was established based on molecular structural mechanics theory. The deformations of BCNTs, with different diameters and compartments set based on the experimental investigation on BCNT structures synthesized by chemical vapor depositon, under tensile load, were analyzed with ANSYS programmed. Results show that the BCNTs have good tensile properties, and those Young's modulus can reach 0.84 Tpa. Through the analysis, it can be found that the Young's modulus of BCNTs depends on the diameters and the length of compartment, which is in good agreement with our experimental tests for the tensile performances of individual BCNT.展开更多
Pyricularia oryzae anamorph of Magnaporthe oryzae is one of the most notorious fungal pathogens causing severe economic loss in rice production worldwide. Various methods, viz. cultural, biological and molecular appro...Pyricularia oryzae anamorph of Magnaporthe oryzae is one of the most notorious fungal pathogens causing severe economic loss in rice production worldwide. Various methods, viz. cultural, biological and molecular approaches, are utilized to counteract this pathogen. Moreover, some tolerant or resistant rice varieties have been developed with the help of breeding programmes. Isolation and molecular characterization of different blast resistance genes now open the gate for new possibilities to elucidate the actual allelic variants of these genes via various molecular breeding and transgenic approaches. However, the behavioral pattern of this fungus breakups the resistance barriers in the resistant or tolerant rice varieties. This host-pathogen barrier will be possibly countered in future research by comparative genomics data from available genome sequence data of rice and M. oryzae for durable resistance. Present review emphasized fascinating recent updates, new molecular breeding approaches, transgenic and genomics approaches(i.e. mi RNA and genome editing) for the management of blast disease in rice. The updated information will be helpful for the durable, resistance breeding programme in rice against blast pathogen.展开更多
Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc. are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including...Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc. are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein);theoretical mathematical and physical computational approaches can also allow us to obtain a description of the protein 3D structure at a submicroscopic level for some unstable, noncrystalline and insoluble proteins. X-ray crystallography finds the X-ray final structure of a protein, which usually need refinements using theoretical protocols in order to produce a better structure. This means theoretical methods are also important in determinations of protein structures. Optimization is always needed in the computer-aided drug design, structure-based drug design, molecular dynamics, and quantum and molecular mechanics. This paper introduces some optimization algorithms used in these research fields and presents a new theoretical computational method—an improved LBFGS Quasi-Newtonian mathematical optimization method—to produce 3D structures of prion AGAAAAGA amyloid fibrils (which are unstable, noncrystalline and insoluble), from the potential energy minimization point of view. Because the NMR or X-ray structure of the hydrophobic region AGAAAAGA of prion proteins has not yet been determined, the model constructed by this paper can be used as a reference for experimental studies on this region, and may be useful in furthering the goals of medicinal chemistry in this field.展开更多
基金the National Natural Science Foundation of China(10121202,90305015 and 10328203)the Key Grant Project of Chinese Ministry of Education (0306)+1 种基金the Research Grants Council of the Hong Kong Special Administrative RegionChina(HKU7195/04E)
文摘In this paper, by capturing the atomic information and reflecting the behaviour governed by the nonlinear potential function, an analytical molecular mechanics approach is proposed. A constitutive relation for single-walled carbon nanotubes （SWCNT＇s） is established to describe the nonlinear stress-strain curve of SWCNT＇s and to predict both the elastic properties and breaking strain of SWCNT＇s during tensile deformation. An analysis based on the virtual internal bond （VIB） model proposed by P. Zhang et al. is also presented for comparison. The results indicate that the proposed molecular mechanics approach is indeed an acceptable analytical method for analyzing the mechanical behavior of SWCNT＇s.
基金Funded by the National Natural Science Foundation of China(Nos.51472203,51221001,U1435202)
文摘A molecular structural mechanics approach combining with finite element analysis(MSM/FEA) was applied to study the microstructure and tensile behaviors of bamboo-like carbon nanotubes(BCNTs). The mathematical model of tensile behaviors of BCNTs was established based on molecular structural mechanics theory. The deformations of BCNTs, with different diameters and compartments set based on the experimental investigation on BCNT structures synthesized by chemical vapor depositon, under tensile load, were analyzed with ANSYS programmed. Results show that the BCNTs have good tensile properties, and those Young's modulus can reach 0.84 Tpa. Through the analysis, it can be found that the Young's modulus of BCNTs depends on the diameters and the length of compartment, which is in good agreement with our experimental tests for the tensile performances of individual BCNT.
文摘Pyricularia oryzae anamorph of Magnaporthe oryzae is one of the most notorious fungal pathogens causing severe economic loss in rice production worldwide. Various methods, viz. cultural, biological and molecular approaches, are utilized to counteract this pathogen. Moreover, some tolerant or resistant rice varieties have been developed with the help of breeding programmes. Isolation and molecular characterization of different blast resistance genes now open the gate for new possibilities to elucidate the actual allelic variants of these genes via various molecular breeding and transgenic approaches. However, the behavioral pattern of this fungus breakups the resistance barriers in the resistant or tolerant rice varieties. This host-pathogen barrier will be possibly countered in future research by comparative genomics data from available genome sequence data of rice and M. oryzae for durable resistance. Present review emphasized fascinating recent updates, new molecular breeding approaches, transgenic and genomics approaches(i.e. mi RNA and genome editing) for the management of blast disease in rice. The updated information will be helpful for the durable, resistance breeding programme in rice against blast pathogen.
文摘Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, dual polarization interferometry, etc. are indeed very powerful tools to determine the 3-Dimensional structure of a protein (including the membrane protein);theoretical mathematical and physical computational approaches can also allow us to obtain a description of the protein 3D structure at a submicroscopic level for some unstable, noncrystalline and insoluble proteins. X-ray crystallography finds the X-ray final structure of a protein, which usually need refinements using theoretical protocols in order to produce a better structure. This means theoretical methods are also important in determinations of protein structures. Optimization is always needed in the computer-aided drug design, structure-based drug design, molecular dynamics, and quantum and molecular mechanics. This paper introduces some optimization algorithms used in these research fields and presents a new theoretical computational method—an improved LBFGS Quasi-Newtonian mathematical optimization method—to produce 3D structures of prion AGAAAAGA amyloid fibrils (which are unstable, noncrystalline and insoluble), from the potential energy minimization point of view. Because the NMR or X-ray structure of the hydrophobic region AGAAAAGA of prion proteins has not yet been determined, the model constructed by this paper can be used as a reference for experimental studies on this region, and may be useful in furthering the goals of medicinal chemistry in this field.
