Scholarlink

Abstract <p>Poly(N-Isopropylacrylamide) (PNIPAM) is one of the most studied thermoresponsive polymers. PNIPAM is of significant interest because of its biomedical applications, such as tissue engineering and drug delivery systems. Molecular dynamics (MD) is common approach to simulate interactions between solvent and macromolecules and to describe conformational transitions. Previous MD studies of PNIPAM-water system focused on coil-to-globule transition. In present work, the opposite process—dissolution of PNIPAM molecule in water, is simulated using full atomic MD with reactive force field. The method developed in present work is promising for modelling complex processes involving thermoresponsive polymers in solutions.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Molecular Dynamics Modelling of Poly(N-Isopropylacrylamide) Dissolution in Water

  • 期刊论文

  • 发表日期：

    2026年4月25日

查看全文
  • D. A. Rubtsov,
  • G. A. Simenido,
  • P. S. Timashev,
  • E. N. Golubeva

摘要

Abstract

Poly(N-Isopropylacrylamide) (PNIPAM) is one of the most studied thermoresponsive polymers. PNIPAM is of significant interest because of its biomedical applications, such as tissue engineering and drug delivery systems. Molecular dynamics (MD) is common approach to simulate interactions between solvent and macromolecules and to describe conformational transitions. Previous MD studies of PNIPAM-water system focused on coil-to-globule transition. In present work, the opposite process—dissolution of PNIPAM molecule in water, is simulated using full atomic MD with reactive force field. The method developed in present work is promising for modelling complex processes involving thermoresponsive polymers in solutions.