A highly efficient hybrid method for calculating the hydration free energy of a protein

We develop a new method for calculating the hydration free energy (HFE) of a protein with any net charge. The polar part of the energetic component in the HFE is expressed as a linear combination of four geometric measures (GMs) of the protein structure and the generalized Born (GB) energy plus a constant. The other constituents in the HFE are expressed as linear combinations of the four GMs. The coefficients (including the constant) in the linear combinations are determined using the three‐dimensional reference interaction site model (3D‐RISM) theory applied to sufficiently many protein structures. Once the coefficients are determined, the HFE and its constituents of any other protein structure are obtained simply by calculating the four GMs and GB energy. Our method and the 3D‐RISM theory give perfectly correlated results. Nevertheless, the computation time required in our method is over four orders of magnitude shorter.     

伪Smarandache函数的上下界

对于正整数n,设Z(n)=min{m|m∈N,1/2m(m+1)≡0(modn)},称为n的伪Smarandache函数.设r是正整数.根据广义Ramanujan-Nagell方程的结果,运用初等数论方法证明了下列结果:i)1/2(-1+(8n+1)≤Z(n)≤2n-1.ii)当r≠1,2,3或5时,Z(2~r+1)≥1/2(-1+(2~(r+3)·5+41)).iii)当r≠1,2,3,4或12时,Z(2~r-1)≥1/2(-1+(2~(r+3)·3-23).     

广义e-ω-凹算子的不动点及其应用

给出广义e-ω-凹算子的定义,在假设算子A不是锥映射的前提下,得到了广义e-ω-凹算子的不动点的存在唯一性以及单调迭代列.最后,将主要结果应用到一类Hammerstein型积分方程中去.     

加权Bloch型空间上的广义复合算子

研究了加权Bloch型空间上的广义复合算子的有界性和紧性,得到了刻画该算子为有界和紧的一些充分必要条件.     

一类广义Heisenberg-Virasoro代数的导子

主要研究了一类非有限分次的广义Heisenberg-Virasoro代数HV,并给出了HV导子的具体结构.为了计算HV的导子Der HV,可以把它分解成内导子adHV和阶为零次的导子(Der HV)_0之和.     

有界F-支撑函数和类空Wulff形

给定H_+~n上适合凸条件的正函数F,对L~(n+1)中具有非退化Gauss映射的类空超曲面引入了Θ_F曲率.对适当的F,本文证得:具有常Θ_F曲率,且F-支撑函数介于两个负常数之间的类空超曲面必是类空Wulff形.在F=1的情况下,对H_i/H_n为常数的类空超曲面也建立了类似的唯一性结果.     

A new nonlinear scalarization function and applications

In this paper, a new nonlinear scalarization function, which is a generalization of the oriented distance function, is introduced. Some properties of the function are discussed. Then the function is applied to obtain some new optimality conditions and scalar representations for set-valued vector optimization problems with set optimization criteria. In terms of the function and the image space analysis, some new alternative results for generalized parametric systems are derived.     

Merit functions and error bounds for constrained mixed set-valued variational inequalities via generalized f-projection operators

In this paper, we introduce and investigate a constrained mixed set-valued variational inequality (MSVI) in Hilbert spaces. We prove the solution set of the constrained MSVI is a singleton under strict monotonicity. We also propose four merit functions for the constrained MSVI, that is, the natural residual, gap function, regularized gap function and D-gap function. We further use these functions to obtain error bounds, i.e. upper estimates for the distance to solutions of the constrained MSVI under strong monotonicity and Lipschitz continuity. The approach exploited in this paper is based on the generalized f-projection operator due to Wu and Huang, but not the well-known proximal mapping.