专利快速检索-快速检索全球专利，免费商用专利数据库-IPRDB

11. 发明申请

US20140257769A1 PARALLEL ALGORITHM FOR MOLECULAR DYNAMICS SIMULATION 审中-公开
标题翻译：用于分子动力学模拟的并行算法
公开(公告)号：US20140257769A1
公开(公告)日：2014-09-11
申请号：US13950848
申请日：2013-07-25
申请人： NVIDIA Corporation
发明人： Nikolay Sakharnykh
IPC分类号： G06F19/00
CPC分类号： G16C10/00
摘要： Systems and methods for MD simulation with significantly increased multithreaded parallelism. A substance body is divided into a plurality of cells. With respect to a current center cell, its neighbor particles can be partitioned into groups with groups processed in sequence by a dedicated CTA that comprises a plurality of warps. Within each CTA, each warp is assigned to process in parallel for a center particle in the center cell to calculate interaction forces between the center particle and the group of neighbor particles. Moreover different levels of the memory hierarchy in a system, including local memories, shared memories and global memory, are used to store intermediate and final results respectively.
摘要翻译：用于MD模拟的系统和方法显着增加了多线程并行性。物质体分为多个细胞。对于当前的中心单元，其相邻粒子可以被划分成具有通过包括多个经线的专用CTA依次处理的组的组。在每个CTA中，每个翘曲被指定为并行处理中心单元中的中心粒子，以计算中心粒子和相邻粒子群之间的相互作用力。此外，系统中的存储器层级的不同级别（包括本地存储器，共享存储器和全局存储器）分别用于存储中间和最终结果。

12. 发明申请

US20140229150A1 SIMULATION APPARATUS FOR PREDICTING BEHAVIOR OF MASS POINT SYSTEM 审中-公开
标题翻译：用于预测质点系统行为的模拟装置
公开(公告)号：US20140229150A1
公开(公告)日：2014-08-14
申请号：US14225252
申请日：2014-03-25
申请人： FUJIFILM Corporation
发明人： Kyosuke TSUMURA , Hiroyuki WATANABE , Tomohiro OGAWA , Takafumi NOGUCHI
IPC分类号： G06F17/50
CPC分类号： G06F17/5009 , G06F2217/16 , G16B15/00 , G16C10/00
摘要： A simulation apparatus, including: a coordinate setting unit for setting slow coordinates and fast coordinates based on mass point coordinates; a coordinate extraction unit for obtaining a structure of the fast coordinates by subordinating the fast coordinates to the slow coordinates and obtaining, by taking into account influence of a change in the fast coordinates on the slow coordinates due to a change in the slow coordinates, a structure of the slow coordinates as a function of collective coordinate(s); and an inverse transformation unit for predicting time evolution of the mass point coordinates based on the collective coordinate(s), which can be obtained as a solution of a motion equation, structure of the slow coordinates, and structure of the fast coordinates.
摘要翻译：一种模拟装置，包括：坐标设定单元，用于基于质点坐标设定慢坐标和快速坐标; 坐标提取单元，用于通过将快速坐标附属于慢坐标来获得快速坐标的结构，并且通过考虑由于慢坐标变化引起的快速坐标变化对慢坐标的影响，作为集体坐标函数的慢坐标结构; 以及用于基于集合坐标来预测质点坐标的时间演化的逆变换单元，其可以作为运动方程，缓慢坐标的结构和快速坐标的结构获得。

13. 发明申请

US20130218478A1 Method And System Of Identifying A Sample By Analysing A Mass Spectrum By The Use Of A Bayesian Inference Technique 审中-公开
标题翻译：通过使用贝叶斯推理技术分析质谱来识别样品的方法和系统
公开(公告)号：US20130218478A1
公开(公告)日：2013-08-22
申请号：US13640848
申请日：2011-04-15
申请人： Iain David Grant Campuzano , Gordon Dear , Claire Beaumont , Andrew Roberts , Jordi Munoz Muriedas
发明人： Iain David Grant Campuzano , Gordon Dear , Claire Beaumont , Andrew Roberts , Jordi Munoz Muriedas
IPC分类号： G06F19/00 , H01J49/00 , G01N27/64
CPC分类号： G16C10/00 , G01N27/622 , G01N27/64 , G16C20/20 , H01J49/0036
摘要： A method of and apparatus for identifying and/or characterising a sample that may incorporate two or more isomeric or isobaric compounds such as hydroxylated metabolites. The method involves modelling an ensemble of possible structures for each of two or more known isomeric or isobaric compounds, calculating a theoretical collision cross-section for each modelled structure, averaging the calculated values for each known compound to provide a theoretical collision cross-section value for each known compound. A travelling wave ion mobility cell is used to measuring a collision cross-section value for the sample compound and the measured value is then compared with the theoretical values to identify which of the two or more known compounds the sample compound most closely resembles.
摘要翻译：用于鉴定和/或表征可以掺入两种或更多种异构或同量异位化合物如羟基化代谢物的样品的方法和装置。该方法包括对两种或更多种已知的异构体或同量异位化合物中的每一种的可能结构的整体进行建模，计算每个建模结构的理论碰撞横截面，对每个已知化合物的计算值求平均值，以提供理论碰撞横截面值对于每种已知化合物。使用行波离子迁移率电池来测量样品化合物的碰撞横截面值，然后将测量值与理论值进行比较，以鉴定样品化合物中最接近类似的两种或多种已知化合物中的哪一种。

14. 发明申请

US20120303289A1 COMBINED ON-LATTICE/OFF-LATTICE OPTIMIZATION METHOD FOR RIGID BODY DOCKING 审中-公开
标题翻译：用于刚体锁定的组合式放大/关闭优化方法
公开(公告)号：US20120303289A1
公开(公告)日：2012-11-29
申请号：US13513494
申请日：2010-12-02
申请人： Anders Ohrn
发明人： Anders Ohrn
IPC分类号： G06F19/00
CPC分类号： G16C10/00 , G16B15/00 , G16C20/50
摘要： The invention provides a method of sampling conformation space for an interacting pair comprising (a) an approaching body characterized by an approaching body quaternion and (b) a central body characterized by a central body quaternion, wherein the interacting pair is characterized by an energy and a center of mass vector, the method comprising: (i) performing a first minimization of the energy by varying the approaching body quaternion through off-lattice transformations and then, sequentially, (ii) performing a first translation of the approaching body toward the central body along the center of mass vector, wherein the translation consists of an on-lattice transformation.
摘要翻译：本发明提供了一种用于相互作用对的构图空间采样的方法，包括（a）以接近身体四元数为特征的接近体，以及（b）以中心体四元数为特征的中心体，其中所述相互作用对的特征在于能量和所述方法包括：（i）通过离散格子变换来改变接近的身体四元数，然后依次，（ii）执行接近的身体朝向中心的第一次平移来执行能量的第一最小化身体沿着质量矢量的中心，其中翻译由点阵转换组成。

15. 发明申请

US20110106794A1 Synthesis path evaluation system and method and program thereof 审中-公开
标题翻译：综合路径评估系统及其方法和程序
公开(公告)号：US20110106794A1
公开(公告)日：2011-05-05
申请号：US13000759
申请日：2009-06-22
申请人： Kenji Hori , Toru Yamaguchi
发明人： Kenji Hori , Toru Yamaguchi
IPC分类号： G06F17/30
CPC分类号： G16C20/10 , G16C10/00
摘要： A synthetic route evaluation system extracts an optimal synthetic route from a plurality of synthetic routes for a target compound to be synthetically produced. The synthetic route evaluation system includes an arithmetic processing device, which is composed of a quantum chemistry calculation unit, a reaction mechanism analysis unit, and a synthetic route ranking unit, and a storage device for storing data relative to the synthetic routes.
摘要翻译：合成路线评估系统从多个合成路线中提取合成路线，用于合成产生的目标化合物。合成路线评估系统包括由量子化学计算单元，反应机构分析单元和合成路线排列单元构成的运算处理装置，以及用于存储与合成路线相关的数据的存储装置。

16. 发明申请

US20100318331A1 SYSTEMS AND METHODS OF CALCULATING ELECTRON DYNAMICS USING SPIN-DEPENDENT QUANTUM TRAJECTORIES 审中-公开
标题翻译：使用旋转相关量子轨迹计算电子动力学的系统和方法
公开(公告)号：US20100318331A1
公开(公告)日：2010-12-16
申请号：US12484021
申请日：2009-06-12
申请人： Burke Ritchie
发明人： Burke Ritchie
IPC分类号： G06F17/10
CPC分类号： G06F17/5009 , G06F2217/16 , G16C10/00 , G16C60/00
摘要： Methods and systems for calculating electron or ion dynamics using spin-dependent quantum trajectories are disclosed. According to one exemplary embodiment of the present invention, electron or ion dynamics are obtained by solving a set of equations for electrons' motion using spin-dependent quantum trajectories calculated from electron current with one equation for each electron in the atomic structure of a material of interest. The set of equations is time-dependent Schrödinger or Dirac equations for the nonrelativistic and relativistic regime, respectively. The electron current contains a set of spin-dependent terms that guarantee Fermi-Dirac statistics are obeyed. Steady state solution of the set of equations for electrons' motion is a set of wave functions in a three-dimensional space and in time. The spin-dependent quantum trajectories for each of the electrons are updated at each solution cycle, and therefore, mean-field approximation is avoided.
摘要翻译：公开了使用自旋相关量子轨迹计算电子或离子动力学的方法和系统。根据本发明的一个示例性实施例，通过使用从电子电流计算的自旋相关量子轨迹求解电子运动的一组方程式获得电子或离子动力学，其中每个电子的原子结构中的每个电子具有一个方程利益。该组方程分别是非相对论和相对论制度的时间依赖性薛定er或狄拉克方程。电子电流包含一系列依赖于自旋的条件，可以保证遵守费米狄拉克统计。电子运动方程组的稳态解是三维空间中的一组波函数。每个电子循环的每个电子的自旋相关量子轨迹被更新，因此避免了平均场近似。

17. 发明申请

US20090171642A1 METHODS AND SYSTEMS FOR IMPROVING FREE ENERGY ESTIMATION OF FRAGMENTS 审中-公开
标题翻译：改善碎片自由能量估算的方法和系统
公开(公告)号：US20090171642A1
公开(公告)日：2009-07-02
申请号：US11965139
申请日：2007-12-27
申请人： George Talbot , Matthew Clark
发明人： George Talbot , Matthew Clark
IPC分类号： G06G7/48
CPC分类号： G16C10/00 , G16B15/00
摘要： Methods and systems for estimating the free energy of molecules from a plurality of fragments are disclosed. A number of poses for each fragment in an unbound state and a sum of the free energy values for each fragment may be determined. A number of acceptable poses for each of a plurality of fragments when bound may also be determined. An entropy loss may be estimated based on at least the number of acceptable poses for each of the plurality of fragments when bound and the number of poses for each fragment in an unbound state. A free energy value may be determined for the plurality of fragments when bound based on the entropy loss.
摘要翻译：公开了从多个片段估计分子的自由能的方法和系统。可以确定处于未绑定状态的每个片段的多个姿势以及每个片段的自由能值的总和。也可以确定当约束时多个片段中的每一个的可接受的姿势。可以基于至少在绑定时的多个片段中的每一个的可接受的姿势的数量和未绑定状态中的每个片段的姿势的数量来估计熵损失。当基于熵损失约束时，可以为多个片段确定自由能值。

18. 发明申请

US20090112544A1 METHOD FOR THE SELECTION OF A SUBSTITUTE COMPONENT FOR A SINGLE PHASE SYSTEM BASED UPON A COMPARISON WITH AT LEAST ONE PREDETERMINED PROPERTY OF AN INITIAL SYSTEM 审中-公开
标题翻译：选择一个单相系统的替代组件的方法基于与初始系统的至少一个预测属性的比较
公开(公告)号：US20090112544A1
公开(公告)日：2009-04-30
申请号：US12257500
申请日：2008-10-24
申请人： STEVEN RAYMOND LUSTIG
发明人： STEVEN RAYMOND LUSTIG
IPC分类号： G06G7/58
CPC分类号： G16C20/30 , G16C10/00
摘要： A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a predetermined selected property. The substitute component is determined by the steps of:mutating the sigma profile of a component of an initial system;computing the value of a selected property of a modified system containing a candidate substitute component having the mutated sigma profile;comparing the value of the selected property of the modified system to the initial value of the selected property;accepting or discarding the mutation based upon a predetermined acceptance standard; andrepeating the steps for either a predetermined number of times or until the value of the selected property of the modified system improves over initial value of the selected property.
摘要翻译：选择可用作修改的单相系统的替代组分的材料。替代组分表现出产生预定选定性质的σ分布。替代组件通过以下步骤确定：使初始系统的组件的σ分布变异; 计算包含具有突变的sigma分布的候选替代分量的修改系统的选定属性的值; 将所修改的系统的所选属性的值与所选属性的初始值进行比较; 基于预定的接受标准接受或丢弃突变; 并且重复步骤预定次数，或直到所修改的系统的所选属性的值改变为所选属性的初始值。

19. 发明申请

US20090037159A1 Method and System for Developing Lubricants, Lubricant Additives, and Lubricant Base Stocks Utilizing Atomistic Modeling Tools 审中-公开
标题翻译：利用原子建模工具开发润滑剂，润滑添加剂和润滑剂基础油的方法和系统
公开(公告)号：US20090037159A1
公开(公告)日：2009-02-05
申请号：US11887685
申请日：2005-12-02
申请人： Hongmei Wen , Clark V. Cooper
发明人： Hongmei Wen , Clark V. Cooper
IPC分类号： G06F19/00
CPC分类号： G16C20/30 , G16C10/00
摘要： A method and system for developing lubricant, as well as the lubricant, is provided. According to performance requirements for the lubricant, atomistic modeling tools are used to design a formulation for the lubricant that will substantially meet a set of performance requirements. The formulation comprises lubricant additive(s), lubricant base stock(s), or the combination of lubricant additive(s) and lubricant base stock(s).
摘要翻译：提供了一种用于开发润滑剂的方法和系统以及润滑剂。根据润滑剂的性能要求，原子建模工具用于设计润滑剂的配方，基本满足一组性能要求。制剂包含润滑剂添加剂，润滑剂基础油或润滑剂添加剂和润滑剂基础油料的组合。

20. 发明申请

US20080201121A1 APPARATUS FOR COMPUTING A MANY-BODY PROBLEM 审中-公开
标题翻译：用于计算多个身体问题的装置
公开(公告)号：US20080201121A1
公开(公告)日：2008-08-21
申请号：US12033201
申请日：2008-02-19
申请人： YUICHI YANO
发明人： YUICHI YANO
IPC分类号： G06F17/10
CPC分类号： G16C10/00
摘要： A many-body problem computing apparatus includes a coordinate storage unit for storing coordinates of the centers of gravity of residues which particles belong to, a gravity center distance computing unit for computing a distance between the coordinates of the center of gravity of a residue which a specific particle belongs to and the coordinates of the center of gravity of a residue which the other particles belong to, and a distance comparison unit for comparing the distance computed by the distance computing unit with a cut-off distance and giving instructions to compute a force or potential if the distance is less than the cut-off distance.
摘要翻译：多体问题计算装置包括：坐标存储单元，用于存储粒子所属残余物重心的坐标;重心距离计算单元，用于计算残留物的重心坐标之间的距离，特定粒子属于其他颗粒所属的残留物的重心坐标，以及距离比较单元，用于将由距离计算单元计算出的距离与截止距离进行比较，并给出计算力的指令或距离小于截止距离的电位。

你已经成功收藏专利！

检索式保存成功!

IPRDB

热门服务

关于我们

友情链接

联系方式