Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand th...Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems.In this article,we provide a tutorial on molecular simulations,focusing on the technical and practical aspects.Several prominent and classical simulation methods and software are introduced.The applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium systems.This tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.展开更多
The development of biopolymers for biomedical applications has traditionally been based on new chemistries.However,there is growing recognition that the biological responses can be regulated by the physical as well as...The development of biopolymers for biomedical applications has traditionally been based on new chemistries.However,there is growing recognition that the biological responses can be regulated by the physical as well as the chemical properties of biomaterials.Understanding the biophysicochemical principles regarding biopolymers is thereby of great importance in the generation of advanced biomaterials.Herein,this review article seeks to provide a conceptual framework demonstrating how the approaches of tailored computer simulations and theoretical analysis are harnessed to explore the physicochemical principles of biopolymer cellular interactions.We briefly introduce the theoretical and simulation methods used in this field,summarize the typical findings based on these approaches,and describe the correlations between theoretical results and experiments.Finally,the future prospects for the theoretical aspect of biopolymers and their biophysicochemical interactions are discussed.The knowledge might be critical from the perspective of advantageous and safe use of designer biomaterials.展开更多
基金financially supported by the National Natural Science Foundation of China(Nos.22025302 and 21873053).
文摘Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems.In this article,we provide a tutorial on molecular simulations,focusing on the technical and practical aspects.Several prominent and classical simulation methods and software are introduced.The applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium systems.This tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.
基金financially supported by the National Natural Science Foundation of China(Nos.22025302,21873053 and 32230063)financial support from the open research fund of Songshan Lake Materials Laboratory(No.2021SLABFK10)。
文摘The development of biopolymers for biomedical applications has traditionally been based on new chemistries.However,there is growing recognition that the biological responses can be regulated by the physical as well as the chemical properties of biomaterials.Understanding the biophysicochemical principles regarding biopolymers is thereby of great importance in the generation of advanced biomaterials.Herein,this review article seeks to provide a conceptual framework demonstrating how the approaches of tailored computer simulations and theoretical analysis are harnessed to explore the physicochemical principles of biopolymer cellular interactions.We briefly introduce the theoretical and simulation methods used in this field,summarize the typical findings based on these approaches,and describe the correlations between theoretical results and experiments.Finally,the future prospects for the theoretical aspect of biopolymers and their biophysicochemical interactions are discussed.The knowledge might be critical from the perspective of advantageous and safe use of designer biomaterials.
