公开(公告)号：US20050182746A1

公开(公告)日：2005-08-18

申请号：US10997687

申请日：2004-11-24

申请人： Steven Potts ,  Sandor Szalma ,  Yin Yu ,  Scott Kahn ,  David Edwards

发明人： Steven Potts ,  Sandor Szalma ,  Yin Yu ,  Scott Kahn ,  David Edwards

IPC分类号： G06F7/00 ,  G06F17/30 ,  G06F19/16 ,  G06F19/28

CPC分类号： G16B50/00 ,  G16B15/00

摘要： Systems and methods for storing protein structure information are provided. The system comprises a non-public database storing protein structure information, wherein the non-public database is coupled to a public database of non-proprietary protein structure information and to non-public sources of proprietary protein structure information. The non-public database may also be coupled to a database having protein structure information for substantially all the proteins of at least one organism genome. The method may comprise loading protein structure data from at least one public database and loading protein structure data from one or more proprietary sources of protein structure information. The public database may comprise the Protein Data Bank (PDB). Certain types of additional information are also advantageously loaded into the database. These may include classification data corresponding to at least one protein ontology. Mass spectroscopy data, NMR data and x-ray crystallography data may also be loaded into the database.

摘要翻译： 提供了存储蛋白质结构信息的系统和方法。 该系统包括存储蛋白质结构信息的非公开数据库，其中非公开数据库耦合到非专有蛋白质结构信息的公共数据库以及专有蛋白质结构信息的非公有源。 非公开数据库还可以耦合到具有至少一个生物基因组的基本上所有蛋白质的蛋白质结构信息的数据库。 该方法可以包括从至少一个公共数据库加载蛋白质结构数据并从蛋白质结构信息的一个或多个专有来源加载蛋白质结构数据。 公共数据库可以包括蛋白质数据库（PDB）。 某些类型的附加信息也有利地被加载到数据库中。 这些可以包括对应于至少一个蛋白质本体的分类数据。 质谱数据，NMR数据和X射线晶体学数据也可以加载到数据库中。

公开(公告)号：US07107156B2

公开(公告)日：2006-09-12

申请号：US10205594

申请日：2002-07-23

申请人： Velin Zlatkov Spassov ,  Liqun Yan ,  Sandor Szalma

发明人： Velin Zlatkov Spassov ,  Liqun Yan ,  Sandor Szalma

IPC分类号： G06F19/00 ,  G01N33/48 ,  G01N31/00 ,  G06G7/48

CPC分类号： G06F19/704

摘要： The disclosure relates to a method of estimating the polar component of the solvation energy for a molecule embedded in different media. In one embodiment, the molecule is partially embedded in a membrane. For an atom of the molecule, the polar component of the atom's solvation energy is represented as a combination of at least a self-energy term and a screening-effect term. The self-energy term represents the contribution to the atom's polar component made by the membrane and the molecule's other atoms located inside the membrane. The screening-effect term represents the typically negative contribution to the atom's polar component made by the molecule's other atoms located outside the membrane. An analytical function is used to calculate the self-energy term.

摘要翻译： 本公开涉及一种估计嵌入在不同介质中的分子的溶剂化能的极性成分的方法。 在一个实施方案中，分子部分地嵌入膜中。 对于分子的原子，原子溶剂化能的极性组分表示为至少自能项和筛选效应项的组合。 自能项代表由膜和分子位于膜内部的其他原子制成的原子的极性成分的贡献。 筛选效应术语表示由分子位于膜外部的其他原子制成的原子的极性组分的典型负面贡献。 分析函数用于计算自能项。

公开(公告)号：US5164670A

公开(公告)日：1992-11-17

申请号：US583914

申请日：1990-09-17

申请人： Sandor Szalma ,  Istvan Pelczer

发明人： Sandor Szalma ,  Istvan Pelczer

IPC分类号： G01R33/46 ,  G01R33/56 ,  G06F17/14

CPC分类号： G01R33/4625 ,  G01R33/56 ,  G06F17/141 ,  G01R33/4633

摘要： Magnetic resonance data is generated as a set of digital signals in the time domain. Each signal represents a multiplicity of parameters (for example two or three dimensions in the frequency domain). Transformation of such multiparameter (multidimensional) time domain signals into the frequency domain to provide multidimensional spectra (in frequency or in space for resonance imaging) utilizes discrete Fourier transformation in a spectral region of interest by calculating matrix products of data points corresponding to successively spaced values of the time domain signal in sequence with data signals corresponding to successive frequency points to obtain the output spectra. To increase the efficiency of the calculations "zero padding" may be accomplished directly in the frequency domain reconstructing more or less data points there than the corresponding number of the acquired time domain points, to increase or decrease digital resolution. Small information rich regions of the spectra (e.g., 2D and 3D NMR spectra) may be produced, without reconstruction of the other part of the spectra, directly from the time domain data, with no intermediate transposition step, and greatly reduced computational resources (e.g., disk input/output (I/O)).

摘要翻译： 在时域中产生磁共振数据作为一组数字信号。 每个信号表示多个参数（例如频域中的两个或三个维度）。 将这种多参数（多维）时域信号转换到频域以提供多维频谱（频率或空间用于共振成像）通过计算对应于连续间隔值的数据点的矩阵乘积，在感兴趣的频谱区域中利用离散傅里叶变换 的时域信号与对应于连续频点的数据信号顺序地获得输出光谱。 为了提高计算的效率，可以在频域中直接实现“零填充”，重建比所获取的时域点的相应数量更多或更少的数据点，以增加或减少数字分辨率。 可以直接从时域数据重建光谱的其他部分，没有中间转置步骤，大大减少了计算资源（例如，二维和三维核磁共振谱） ，磁盘输入/输出（I / O））。