G8 Multilateral Research Funding INGENIOUS

G8 多边研究资助 独创性

• 批准号: EP/J004170/1
• 负责人: Dmitry Nerukh
• 金额: $ 45.26万
• 依托单位: Aston University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2011
• 资助国家: 英国
• 起止时间: 2011 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ004170%2F1
• 关键词: G8; Multilateral; Research; Funding; INGENIOUS

The kinetics of biomolecular processes define many biomedical technologies and for this reason represent the fundamental basis for a large segment of pharmaceutical industries. Because of the problem complexity, computer simulations are the only available tool that can capture the mechanisms of binding at the required resolution level. Indeed, in many cases the processes are very short lived which makes them hardly detectable by experiment. Intermediate complexes that may be rate limiting can change the rates by orders of magnitudes rendering potential drug candidates inactive (or vice versa). Currently this can be checked only by expensive and time consuming experimental tests. Thus, the possibility of calculating the rates using computer simulation can make very significant impact on drug design studies.Attempts of incorporating a group of classical atoms into a continuum solvent (implicit solvent) are known for a long time. However, the most consistent approach describing a structured continuum, the hydrodynamics, is a direction that becomes active only very recently. Conceptually, modelling the MD particles in the 'transfer' region where the MD and CH domains overlap (the 'runaway' MD particles) remains the most pressing problem of essentially all approaches of this type.We propose a fundamentally new hybrid model that aims at solving this problem. It is based on a generalised description of the MD and CH components within the flux coupling approach. The proposed framework will ensure that the transition between the CH and MD representations is smooth and characterised by (i) the absence of numerical "fixes" such as artificial repulsive barriers between the atomistic and continuum parts or adding new particles, (ii) unified treatment of the solution parts using the same equations throughout the system's volume, (iii) the full control by a single empirical function that can be of arbitrary form both in space and time. The new method will lead to a large reduction of the simulation cost due to a large truncation of the MD domain, achieved without loosing either the detailed atomistic simulation in the MD zone or the macroscopic conservation laws for both mass and momentum.The project is a well balanced combination of state of the art computer hardware development, advanced numerical modelling (the triad of molecular dynamics, continuum fluid mechanics, and numerical methods) and cutting edge investigation of biomedically important molecular system.

生物分子过程的动力学定义了许多生物医学技术，因此代表了大部分制药行业的基本基础。由于问题的复杂性，计算机模拟是唯一可以在所需分辨率级别捕获结合机制的可用工具。事实上，在许多情况下，这些过程的持续时间非常短暂，这使得它们很难通过实验检测到。可能限制速率的中间复合物可以将速率改变几个数量级，从而使潜在的候选药物失活（反之亦然）。目前这只能通过昂贵且耗时的实验测试来检查。因此，使用计算机模拟计算速率的可能性可以对药物设计研究产生非常重大的影响。将一组经典原子合并到连续溶剂（隐式溶剂）中的尝试长期以来一直为人所知。然而，描述结构化连续体的最一致的方法，即流体动力学，是最近才变得活跃的一个方向。从概念上讲，对 MD 和 CH 域重叠的“转移”区域中的 MD 粒子（“失控”MD 粒子）进行建模仍然是所有此类方法中最紧迫的问题。我们提出了一种全新的混合模型，旨在解决这个问题。它基于磁通耦合方法中 MD 和 CH 分量的概括描述。所提出的框架将确保 CH 和 MD 表示之间的过渡是平滑的，其特征是（i）不存在数值“修复”，例如原子部分和连续部分之间的人为排斥障碍或添加新粒子，（ii）统一处理在整个系统体积中使用相同的方程来计算解的部分，（iii）通过单个经验函数进行完全控制，该函数在空间和时间上可以是任意形式。由于MD域的大幅截断，新方法将大大降低模拟成本，而不会丢失MD区域的详细原子模拟或质量和动量的宏观守恒定律。该项目是一个最先进的计算机硬件开发、先进的数值建模（分子动力学、连续流体力学和数值方法的三位一体）和生物医学重要分子系统的前沿研究的完美结合。

项目成果

ADVANCED HEAT ANALYSIS OF TURBINE ROTOR BLADES COUPLED WITH COMBUSTION CHAMBER SIMULATION

涡轮转子叶片的高级热分析与燃烧室模拟相结合

• DOI: http://dx.10.1615/tsagiscij.2013007152
• 发表时间: 2012
• 期刊: TsAGI Science Journal
• 作者: Gomzikov L

CABARET method on unstructured hexahedral grids for jet noise computation

非结构化六面体网格上的 CABARET 方法用于计算喷射噪声

• DOI: http://dx.10.1016/j.compfluid.2013.08.011
• 发表时间: 2013
• 期刊: Computers & Fluids
• 影响因子: 2.8
• 作者: Faranosov G

CABARET Method on Unstructured Hexahedral Grids for Jet Noise Computation

用于喷射噪声计算的非结构化六面体网格的 CABARET 方法

• DOI: http://dx.10.2514/6.2012-2146
• 发表时间: 2012
• 作者: Faranosov G

Generalization of the CABARET scheme to two-dimensional orthogonal computational grids

CABARET 方案推广到二维正交计算网格

• DOI: http://dx.10.1134/s2070048214010050
• 发表时间: 2014
• 期刊: Mathematical Models and Computer Simulations
• 作者: Goloviznin V

Application of Azimuthal Decomposition Technique for Validation of CAA Methods

应用方位角分解技术验证 CAA 方法

• DOI: http://dx.10.2514/6.2013-2238
• 发表时间: 2013
• 作者: Faranosov G