带约束的分子建模
Modeling molecules with constraints
摘要：
提出了用于模拟其构象满足约束的分子的技术。给出了蒙特卡罗模拟中选择合适步数的方法。最终的移动不仅服从约束，而且保持细致平衡，以便计算正确的平衡平均值。此外，技术优化隐式溶剂项的评价。
英文摘要：
Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain detailed balance so that correct equilibrium averages are computed. In addition, techniques for optimizing the evaluation of implicit solvent terms are given.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
