Based on the ab initio calculations,we first investigated the nonlinear optical(NLO)properties of the doped carbon nanotube(CNT)systems with the triangular BN nanodot.
Phase transition is the important part of material science research,which occurs throughout the microscopic to macroscopic world and has a significant effect on the properties and applications of mate
The efficiency of alchemical free energy simulation with staging strategy is improved by adaptively manipulating the significance of each ensemble followed by importance sampling.
The theoretical calculation of protein-ligand binding free energy is a grand challenge in computational biology.Accurate prediction of critical residues along with their specific and quantitative cont
In stochastic simulations,a persistent low barrier can significantly decrease the total accessible simulation time which makes it almost impossible to get the reasonable simulation results.
Characterization and control of the shape of nanoparticles has a primary importance in nanoscience and nanotechnology since most of the physical and chemical properties are shape-dependent.In recent y
The generalized energy-based fragmentation(GEBF)method is extended to allow calculations of NMR chemical shifts of macromolecular and condensed-phase systems feasible at a low computational cost.
2-Aminoethoxydiphenylborate(2-APB)is a broad-spectrum modulator of various membrane proteins.Specifically,it exhibits concentration dependent modulation of calcium signaling through store-operated cal