外电场作用下柔性模型水的分子动力学模拟

1 Introduction Water is the most common liquid in nature and it isalso i mportant in numerous chemical and biologicalprogresses . With the availability of computers , MonteCarlo (MC) and molecular dynamics (MD) si mulationshave beenintroduced and efforts have been devoted toexamining the microscopic structure and dynamicproperties of liquid water utilizing computer si mula-tions[1-8].It is known that liquid water is totally con-nected by random tetrahedral hydrogen-bonds net- work[1 ,2]. Ho…     

Analysis and simulation of molecular dynamics of lysozyme in water cluster system

The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems.The lysozyme-water system with TIP3P water model and lysozyme-water cluster system with six-ring water model were evaluated.In addition,the radial distribution function of solvent around lysozyme was calculated.It is found that the distribution of water molecules around lysozyme is similar to that of water clusters.The analyses of dihedral angles and disulfide bonds of lysozyme show that the conformation of lysozyme is severely damaged in the lysozyme-water cluster system compared with that in the lysozyme-water system.This difference can be attributed to the formation of larger number of intermolecular hydrogen bonds between lysozyme and water cluster.It is in agreement with the analysis that water clusters can change the degree of denaturation in the process of heat denaturation of lysozyme.     

建立C3P综合设计实验室,推动机械教学改革

该文介绍了C3P综合设计系统的概念。提出建立C3P综合设计实验室，并以其为核心，推动机械教学的变革。