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粗粒度分子动力学模拟可以预测制药水晶的生长吗?

Linghao Shi¹, Futianyi Wang², Taraknath Mandal³

¹Macromolecular Science and Engineering Program, University of Michigan, Ann Arbor, Michigan 48109, United States.

Journal of chemical theory and computation

|March 17, 2025

概括

粗粒度分子动力学模拟可以预测制药水晶的生长. 使用微粒群优化 (PSO) 的更细粒度的MARTINI方法显示了对卡巴马西平面增长预测的卓越准确性.

科学领域:

计算化学是一种计算化学.
材料科学是一种材料科学.
晶体学晶体学是指结晶学.

背景情况:

预测晶体生长对于制药开发至关重要.
粗粒度 (CG) 分子动力学 (MD) 为原子模拟提供了一个计算效率高的替代方案.
评估CG方法来预测相对晶体面增长率是必不可少的.

研究的目的:

评估两种CG MD策略在预测制药晶体面增长率方面的能力.
为了将CG模拟结果与诸如Bravais-Friedel-Donnay-Harker (BFDH) 和附着能量 (AE) 等既有理论进行比较.

主要方法:

应用了两种CG策略:使用粒子群优化 (PSO) 的MARTINI级映射和粗粒度的代博尔兹曼倒置 (IBI) 方法.
使用CG力场来模拟化中的晶体生长,用于化和碳胺.
将模拟预测与BFDH和AE理论进行比较.

主要成果:

这两种CG策略都成功地稳定了晶体结构,并使用适度的计算资源预测了化的增长.
使用MARTINI映射的细粒度PSO产生的力场 (FF) 在预测卡巴马西平的面生长率和晶体形态方面表现出卓越的准确性.
虽然大多数方法对氨酸的表现都很好,但IBI生成的模型显示出局限性.

结论:

CG MD模拟是预测制药晶体生长的可行工具.
选择CG策略显著影响预测准确性,像MARTINI-PSO这样的细粒度方法对复杂形态表现更好.

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