FLUCTUATING CHARGE MODELS FOR MOLECULAR SIMULATIONS

分子模拟的波动电荷模型

• 批准号: 6314226
• 负责人: BRUCE J BERNE
• 金额: $ 4.36万
• 依托单位: COLUMBIA UNIV NEW YORK MORNINGSIDE
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-05-05 至 2002-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6314226
• 关键词: biological products; biomedical resource; computers; statistics /biometry; technology /technique

Wehavedevelopedmodelsformolecularsimulationinwhich charges are allowed to fluctuate in response to the applied electric field of the environment. We have developed a model for bulk water which reproduces experimental data quite well. We are currently working on extending the model to complex solutes, and we intend to utilize quantum chemical input data.

我们已经开发了分子模拟的模型，其中电荷是