标题: 使用Gromacs进行模拟需要将蛋白质中的金属原子删除吗 [打印本页] 作者Author: still 时间: 2024-7-8 17:51 标题: 使用Gromacs进行模拟需要将蛋白质中的金属原子删除吗 在使用Gromacs进行模拟前，需要将配体分子删除，需要删除蛋白质带的金属原子（比如锌原子）吗？作者Author: student0618 时间: 2024-7-8 18:21
1. "将配体分子删除" really depends on your purpose. If you simulate protein-ligand system you need the ligand. In that case you need to prepare the topology of the ligand if it's not available.
2. If the metal is important for the protein you should keep it. Review literature about your protein before you make decision!作者Author: sobereva 时间: 2024-7-8 23:20
没有特殊原因不要删