STUDYING MOLECULAR INTERACTION VIA ENHANCED MOLECULAR DYNAMICS SIMULATIONS
    7.
    发明公开
    STUDYING MOLECULAR INTERACTION VIA ENHANCED MOLECULAR DYNAMICS SIMULATIONS 审中-公开
    通过增强分子动力学模拟研究分子间相互作用

    公开(公告)号:EP3180720A1

    公开(公告)日:2017-06-21

    申请号:EP15778018.0

    申请日:2015-08-07

    IPC分类号: G06F19/00 G06F19/16

    摘要: A method is disclosed for enhancing the simulation of the interaction between at least a first and a second molecular system, the interaction resulting from actual attraction and repulsion forces between the at least a first and a second molecular system. The method comprises applying an additional virtual electrostatic force between the at least a first and a second molecular system, which force has a functional form of the type of a modulated electrostatic interaction.

    摘要翻译: 公开了一种用于增强至少第一分子系统与第二分子系统之间的相互作用的模拟的方法,该至少第一分子系统与第二分子系统之间的实际吸引力和排斥力引起的相互作用。 该方法包括在至少第一分子系统和第二分子系统之间施加额外的虚拟静电力,该力具有调制静电相互作用类型的功能形式。