A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented.The general theory and context of this approach are discussed,and ...A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented.The general theory and context of this approach are discussed,and examples of the plugin interface and calculations are presented.This new tool is applied to systems of current biological interest,obtaining the ensemble-averaged electrostatic properties of the two major influenza virus glycoproteins,hemagglutinin and neuraminidase,from explicitly solvated all-atom molecular dynamics trajectories.The differences between the ensemble-averaged electrostatics and those obtained from a single structure are examined in detail for these examples,revealing how the plugin can be a powerful tool in facilitating the modeling of electrostatic interactions in biological systems.展开更多
Chemical elements in space can be synthesized by stellar nuclear reactors. Studying the dynamics of processes occurring in the stars introduces a concept of the ensemble-averaged stellar reactor. For future interstell...Chemical elements in space can be synthesized by stellar nuclear reactors. Studying the dynamics of processes occurring in the stars introduces a concept of the ensemble-averaged stellar reactor. For future interstellar missions, the terrestrial and solar abundances were compared with considerable number of stars allocated in the ~200 pc solar neighborhood. According to the value of the effective temperature, four stellar classes are distinguished, for which the correlation coefficients and standard deviation are calculated. The statement about the possibility of transferring heavy elements synthesized by stars over long distances in space has been completely refuted. There is no immutability of the distribution of elements on neighboring stars and in the Solar System. It is shown that chemical elements are mainly synthesized inside each stellar reactor. The theory of the buoyancy of elements is generalized to stars. It has been suggested that stars overheat due to a shift in the parameters of nuclear processes occurring inside stars, which leads to the synthesis of heavy elements.展开更多
A concept of ensemble averaged stellar reactors is developed to study the dynamics of processes occurring in stars, allocated in the ~200 pc solar neighborhood. According to the effective temperature value, four stell...A concept of ensemble averaged stellar reactors is developed to study the dynamics of processes occurring in stars, allocated in the ~200 pc solar neighborhood. According to the effective temperature value, four stellar classes are identified, for which the correlation coefficients and standard deviation are counted. The theory of the buoyancy terrestial elements is generalized to stellar systems. It was suggested that stars are over-heated due to the shift parameters of the nuclear processes occurring inside the stars, which leads to the synthesis of transuranium elements until the achievement of a critical nuclear mass and star explosion. The heavy transuranium elements sink downward and are concentrated in the stellar depth layers. The physical explanation of the existence of the critical Chandrasekhar star limit has been offered. Based on the spatial analysis of overheated stars, it was suggested that the withdrawal of the stellar reactor from the equilibrium state is a consequence of extragalactic compression inside the galaxy arm due to the arm spirality (not to be confused with the spirality of the galaxy itself).展开更多
基金funded in part by the National Institutes of Health through the NIH Director’s New Innovator Award Program 1-DP2-OD007237through the NSF TeraGrid Supercomputer resources grant LRAC CHE060073N to R.E.A.supported by a grant from the Institute of General Medical Sciences,National Institutes of Health,award number 1R01GM093937-01.
文摘A new VMD plugin that interfaces with DelPhi to provide ensemble-averaged electrostatic calculations using the Poisson-Boltzmann equation is presented.The general theory and context of this approach are discussed,and examples of the plugin interface and calculations are presented.This new tool is applied to systems of current biological interest,obtaining the ensemble-averaged electrostatic properties of the two major influenza virus glycoproteins,hemagglutinin and neuraminidase,from explicitly solvated all-atom molecular dynamics trajectories.The differences between the ensemble-averaged electrostatics and those obtained from a single structure are examined in detail for these examples,revealing how the plugin can be a powerful tool in facilitating the modeling of electrostatic interactions in biological systems.
文摘Chemical elements in space can be synthesized by stellar nuclear reactors. Studying the dynamics of processes occurring in the stars introduces a concept of the ensemble-averaged stellar reactor. For future interstellar missions, the terrestrial and solar abundances were compared with considerable number of stars allocated in the ~200 pc solar neighborhood. According to the value of the effective temperature, four stellar classes are distinguished, for which the correlation coefficients and standard deviation are calculated. The statement about the possibility of transferring heavy elements synthesized by stars over long distances in space has been completely refuted. There is no immutability of the distribution of elements on neighboring stars and in the Solar System. It is shown that chemical elements are mainly synthesized inside each stellar reactor. The theory of the buoyancy of elements is generalized to stars. It has been suggested that stars overheat due to a shift in the parameters of nuclear processes occurring inside stars, which leads to the synthesis of heavy elements.
文摘A concept of ensemble averaged stellar reactors is developed to study the dynamics of processes occurring in stars, allocated in the ~200 pc solar neighborhood. According to the effective temperature value, four stellar classes are identified, for which the correlation coefficients and standard deviation are counted. The theory of the buoyancy terrestial elements is generalized to stellar systems. It was suggested that stars are over-heated due to the shift parameters of the nuclear processes occurring inside the stars, which leads to the synthesis of transuranium elements until the achievement of a critical nuclear mass and star explosion. The heavy transuranium elements sink downward and are concentrated in the stellar depth layers. The physical explanation of the existence of the critical Chandrasekhar star limit has been offered. Based on the spatial analysis of overheated stars, it was suggested that the withdrawal of the stellar reactor from the equilibrium state is a consequence of extragalactic compression inside the galaxy arm due to the arm spirality (not to be confused with the spirality of the galaxy itself).
