In this review we will discuss how computational methods, and in particular classical
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …

Molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations are
integrated to investigate the loading/releasing of anti-cancer drug camptothecin (CPT) in pH …

Random copolymers of methyl methacrylate with polyhedral oligomeric silsesquioxane
(POSS) were synthesized and blended with PS and PMMA homopolymer thin films. The …

As a special class of polyelectrolytes, polymerized ionic liquids (PILs) possess large
counterions in their size, and the complicated electrostatic interactions with added salts …

By synergizing molecular dynamics and dissipative particle dynamics simulations, we
investigate the assembly of amphiphilic grafted copolymers into vesicles and the …

Purpose To develop an in silico model that provides an accurate prediction of the relative
solubility of the lipophilic anticancer agent docetaxel in various excipients. Materials and …

The problem of predicting small molecule-polymer compatibility is relevant to many areas of
chemistry and pharmaceutical science but particularly drug delivery. Computational …

Computer simulation and modeling have proven to be powerful tools in the fields of
engineering and polymer science. These computational methods not only enable us to verify …

分子模拟技术在石油相关领域的应用 Page 1 分子模拟技术在石油相关领域的应用 曹斌3 高金森
徐春明 (石油大学重质油加工国家重点实验室北京102249) 摘要分子模拟技术是近些年发展起来的 …

A new computationally inexpensive scheme has been developed for deriving coarse-
grained (CG) potentials of stereoregular polymers. In this scheme, from the constraint …