JP2004527027A5 - - Google Patents
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- JP2004527027A5 JP2004527027A5 JP2002561758A JP2002561758A JP2004527027A5 JP 2004527027 A5 JP2004527027 A5 JP 2004527027A5 JP 2002561758 A JP2002561758 A JP 2002561758A JP 2002561758 A JP2002561758 A JP 2002561758A JP 2004527027 A5 JP2004527027 A5 JP 2004527027A5
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- JP
- Japan
- Prior art keywords
- model
- computer code
- jacobian
- motion
- equation
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
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- 238000000034 method Methods 0.000 claims description 47
- 239000011159 matrix material Substances 0.000 claims description 26
- 238000004364 calculation method Methods 0.000 claims description 24
- 238000005192 partition Methods 0.000 claims 4
- 230000010354 integration Effects 0.000 description 14
- 238000000302 molecular modelling Methods 0.000 description 10
- 238000000329 molecular dynamics simulation Methods 0.000 description 7
- 230000004069 differentiation Effects 0.000 description 3
- 230000006870 function Effects 0.000 description 3
- 238000004088 simulation Methods 0.000 description 3
- 238000004458 analytical method Methods 0.000 description 2
- 230000027455 binding Effects 0.000 description 2
- 238000009739 binding Methods 0.000 description 2
- 230000008859 change Effects 0.000 description 2
- 238000005516 engineering process Methods 0.000 description 2
- 230000012846 protein folding Effects 0.000 description 2
- 238000006467 substitution reaction Methods 0.000 description 2
- 238000004510 Lennard-Jones potential Methods 0.000 description 1
- 238000005411 Van der Waals force Methods 0.000 description 1
- 230000004075 alteration Effects 0.000 description 1
- 238000013459 approach Methods 0.000 description 1
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- 238000004422 calculation algorithm Methods 0.000 description 1
- 238000001311 chemical methods and process Methods 0.000 description 1
- 238000006243 chemical reaction Methods 0.000 description 1
- 238000005094 computer simulation Methods 0.000 description 1
- 238000013461 design Methods 0.000 description 1
- 238000009792 diffusion process Methods 0.000 description 1
- 230000000694 effects Effects 0.000 description 1
- 238000002474 experimental method Methods 0.000 description 1
- 238000009472 formulation Methods 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 239000003446 ligand Substances 0.000 description 1
- 229920002521 macromolecule Polymers 0.000 description 1
- 239000000463 material Substances 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 238000003032 molecular docking Methods 0.000 description 1
- 238000012900 molecular simulation Methods 0.000 description 1
- 230000005405 multipole Effects 0.000 description 1
- 239000002547 new drug Substances 0.000 description 1
- 230000037361 pathway Effects 0.000 description 1
- 229920000642 polymer Polymers 0.000 description 1
- 230000008569 process Effects 0.000 description 1
- 238000012545 processing Methods 0.000 description 1
- 238000002407 reforming Methods 0.000 description 1
- 238000011160 research Methods 0.000 description 1
- 239000002904 solvent Substances 0.000 description 1
- 230000003068 static effect Effects 0.000 description 1
- 239000000126 substance Substances 0.000 description 1
- 238000012360 testing method Methods 0.000 description 1
- 230000007704 transition Effects 0.000 description 1
- 230000017105 transposition Effects 0.000 description 1
Applications Claiming Priority (5)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US24573400P | 2000-11-02 | 2000-11-02 | |
| US24573100P | 2000-11-02 | 2000-11-02 | |
| US24568800P | 2000-11-02 | 2000-11-02 | |
| US24573000P | 2000-11-02 | 2000-11-02 | |
| PCT/US2001/051360 WO2002061662A1 (en) | 2000-11-02 | 2001-11-02 | Method for analytical jacobian computation in molecular modeling |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| JP2004527027A JP2004527027A (ja) | 2004-09-02 |
| JP2004527027A5 true JP2004527027A5 (https=) | 2005-06-02 |
Family
ID=27500199
Family Applications (3)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| JP2002561758A Pending JP2004527027A (ja) | 2000-11-02 | 2001-11-02 | 分子モデリングにおける解析的ヤコビアン計算のための方法 |
| JP2002557776A Withdrawn JP2004534289A (ja) | 2000-11-02 | 2001-11-02 | 分子モデリングの自己確認のための方法 |
| JP2002541362A Withdrawn JP2004519026A (ja) | 2000-11-02 | 2001-11-02 | 分子モデリングにおける大きな時間刻みについての方法 |
Family Applications After (2)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| JP2002557776A Withdrawn JP2004534289A (ja) | 2000-11-02 | 2001-11-02 | 分子モデリングの自己確認のための方法 |
| JP2002541362A Withdrawn JP2004519026A (ja) | 2000-11-02 | 2001-11-02 | 分子モデリングにおける大きな時間刻みについての方法 |
Country Status (7)
| Country | Link |
|---|---|
| US (4) | US20020156604A1 (https=) |
| EP (3) | EP1344176A1 (https=) |
| JP (3) | JP2004527027A (https=) |
| AU (2) | AU2002234164A1 (https=) |
| CA (3) | CA2427649A1 (https=) |
| IL (3) | IL155685A0 (https=) |
| WO (4) | WO2002039087A2 (https=) |
Families Citing this family (36)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20030187626A1 (en) * | 2002-02-21 | 2003-10-02 | Protein Mechanics, Inc. | Method for providing thermal excitation to molecular dynamics models |
| AU2003213154A1 (en) * | 2002-02-21 | 2003-09-09 | Protein Mechanics, Inc. | Method for providing thermal excitation to molecular dynamics models |
| AU2003262201A1 (en) * | 2002-02-21 | 2003-10-27 | Protein Mechanics, Inc. | System for calculating the electrostatic force due to a system of charged bodies in molecular modeling |
| US20030187594A1 (en) * | 2002-02-21 | 2003-10-02 | Protein Mechanics, Inc. | Method for a geometrically accurate model of solute-solvent interactions using implicit solvent |
| WO2003072596A2 (en) * | 2002-02-27 | 2003-09-04 | Protein Mechanics, Inc. | Clustering conformational variants of molecules and methods of use thereof |
| CA2487454A1 (en) * | 2002-05-28 | 2003-12-04 | The Trustees Of The University Of Pennsylvania | Methods, systems, and computer program products for computational analysis and design of amphiphilic polymers |
| US20030229476A1 (en) * | 2002-06-07 | 2003-12-11 | Lohitsa, Inc. | Enhancing dynamic characteristics in an analytical model |
| WO2004111914A2 (en) * | 2003-06-09 | 2004-12-23 | Locus Pharmaceuticals, Inc. | Efficient methods for multibody simulations |
| JP2006282929A (ja) * | 2005-04-04 | 2006-10-19 | Taiyo Nippon Sanso Corp | 分子構造予測方法 |
| US7752588B2 (en) * | 2005-06-29 | 2010-07-06 | Subhasis Bose | Timing driven force directed placement flow |
| EP1907957A4 (en) * | 2005-06-29 | 2013-03-20 | Otrsotech Ltd Liability Company | INVESTMENT METHODS AND SYSTEMS |
| JP4682791B2 (ja) * | 2005-10-12 | 2011-05-11 | ソニー株式会社 | 操作空間物理量算出装置及び操作空間物理量算出方法、並びにコンピュータ・プログラム |
| US8332793B2 (en) * | 2006-05-18 | 2012-12-11 | Otrsotech, Llc | Methods and systems for placement and routing |
| US8739137B2 (en) | 2006-10-19 | 2014-05-27 | Purdue Research Foundation | Automatic derivative method for a computer programming language |
| US8281299B2 (en) | 2006-11-10 | 2012-10-02 | Purdue Research Foundation | Map-closure: a general purpose mechanism for nonstandard interpretation |
| WO2008062680A1 (en) * | 2006-11-24 | 2008-05-29 | Nec Corporation | System, method and program for evaluating the performance of apparatus for predicting interaction between molecules |
| US7840927B1 (en) | 2006-12-08 | 2010-11-23 | Harold Wallace Dozier | Mutable cells for use in integrated circuits |
| US7990398B2 (en) * | 2007-04-13 | 2011-08-02 | Apple Inc. | Matching movement behavior in motion graphics |
| US7962317B1 (en) * | 2007-07-16 | 2011-06-14 | The Math Works, Inc. | Analytic linearization for system design |
| US20090030659A1 (en) * | 2007-07-23 | 2009-01-29 | Microsoft Corporation | Separable integration via higher-order programming |
| JP2012081568A (ja) * | 2010-10-14 | 2012-04-26 | Sony Corp | ロボットの制御装置及び制御方法、並びにコンピューター・プログラム |
| JP5697638B2 (ja) * | 2011-09-26 | 2015-04-08 | 富士フイルム株式会社 | 質点系の挙動を予測するシミュレーション装置およびシミュレーション方法並びにその方法を実行するためのプログラムおよび記録媒体 |
| US9223754B2 (en) * | 2012-06-29 | 2015-12-29 | Dassault Systèmes, S.A. | Co-simulation procedures using full derivatives of output variables |
| ES2440415B1 (es) * | 2012-07-25 | 2015-04-13 | Plebiotic, S.L. | Metodo y sistema de simulacion mediante dinamica molecular con control de estabilidad |
| CN103034784B (zh) * | 2012-12-15 | 2015-10-14 | 福州大学 | 基于多体系统传递矩阵的柴油机配气系统动力学计算方法 |
| CN104076012B (zh) * | 2014-07-24 | 2016-06-08 | 河南中医学院 | 一种近红外光谱法快速检测冰片质量的模型建立方法 |
| US10713400B2 (en) | 2017-04-23 | 2020-07-14 | Cmlabs Simulations Inc. | System and method for executing a simulation of a constrained multi-body system |
| CN115177123B (zh) | 2018-01-17 | 2024-06-07 | 安东尼股份有限公司 | 安装可移动电子显示器的门 |
| US11620418B2 (en) * | 2018-03-16 | 2023-04-04 | Autodesk, Inc. | Efficient sensitivity analysis for generative parametric design of dynamic mechanical assemblies |
| EP3591543B1 (fr) * | 2018-07-03 | 2023-09-06 | Yf1 | Système et procédé pour la simulation d'un procédé chimique ou biochimique |
| US10514722B1 (en) | 2019-03-29 | 2019-12-24 | Anthony, Inc. | Door for mounting a removable electronic display |
| CN111596237B (zh) * | 2020-06-01 | 2020-12-08 | 北京未磁科技有限公司 | 原子磁力计及其碱金属原子气室压强的原位检测方法 |
| US20230420084A1 (en) * | 2020-08-26 | 2023-12-28 | Sanofi | Scaffold Contrained Molecular Generation Using Memory Networks |
| CN112149328B (zh) * | 2020-09-18 | 2022-09-30 | 南京理工大学 | 一种用于模拟分子化学趋向运动的程序算法 |
| CN113899150B (zh) * | 2021-11-08 | 2022-12-20 | 青岛海尔电冰箱有限公司 | 嵌入式冷冻冷藏装置及其门体连接组件 |
| CN120012235A (zh) * | 2025-01-23 | 2025-05-16 | 合肥工业大学 | 包含有效透射边界条件的二维结构-地基地震响应计算方法 |
Family Cites Families (18)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US5025388A (en) * | 1988-08-26 | 1991-06-18 | Cramer Richard D Iii | Comparative molecular field analysis (CoMFA) |
| US5249151A (en) * | 1990-06-05 | 1993-09-28 | Fmc Corporation | Multi-body mechanical system analysis apparatus and method |
| US5424963A (en) * | 1992-11-25 | 1995-06-13 | Photon Research Associates, Inc. | Molecular dynamics simulation method and apparatus |
| AU7311994A (en) * | 1993-05-21 | 1994-12-20 | Arris Pharmaceutical Corporation | A machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics |
| US5625575A (en) * | 1993-08-03 | 1997-04-29 | Lucent Technologies Inc. | Apparatus for modelling interaction of rigid bodies |
| US5553004A (en) * | 1993-11-12 | 1996-09-03 | The Board Of Trustees Of The Leland Stanford Jr. University | Constrained langevin dynamics method for simulating molecular conformations |
| US5745385A (en) * | 1994-04-25 | 1998-04-28 | International Business Machines Corproation | Method for stochastic and deterministic timebase control in stochastic simulations |
| US5777889A (en) * | 1994-09-22 | 1998-07-07 | International Business Machines Corporation | Method and apparatus for evaluating molecular structures using relativistic integral equations |
| US6341256B1 (en) * | 1995-03-31 | 2002-01-22 | Curagen Corporation | Consensus configurational bias Monte Carlo method and system for pharmacophore structure determination |
| US5626575A (en) * | 1995-04-28 | 1997-05-06 | Conmed Corporation | Power level control apparatus for electrosurgical generators |
| US5787279A (en) * | 1995-12-22 | 1998-07-28 | International Business Machines Corporation | System and method for conformationally-flexible molecular recognition |
| US5752019A (en) * | 1995-12-22 | 1998-05-12 | International Business Machines Corporation | System and method for confirmationally-flexible molecular identification |
| US6185506B1 (en) * | 1996-01-26 | 2001-02-06 | Tripos, Inc. | Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors |
| US5799312A (en) * | 1996-11-26 | 1998-08-25 | International Business Machines Corporation | Three-dimensional affine-invariant hashing defined over any three-dimensional convex domain and producing uniformly-distributed hash keys |
| US6125235A (en) * | 1997-06-10 | 2000-09-26 | Photon Research Associates, Inc. | Method for generating a refined structural model of a molecule |
| US6161080A (en) * | 1997-11-17 | 2000-12-12 | The Trustees Of Columbia University In The City Of New York | Three dimensional multibody modeling of anatomical joints |
| US6014449A (en) * | 1998-02-20 | 2000-01-11 | Board Of Trustees Operating Michigan State University | Computer-implemented system for analyzing rigidity of substructures within a macromolecule |
| US6253166B1 (en) * | 1998-10-05 | 2001-06-26 | The United States Of America As Represented By The Administrator Of The National Aeronautics And Space Administration | Stable algorithm for estimating airdata from flush surface pressure measurements |
-
2001
- 2001-11-02 IL IL15568501A patent/IL155685A0/xx unknown
- 2001-11-02 WO PCT/US2001/051369 patent/WO2002039087A2/en not_active Ceased
- 2001-11-02 US US10/053,354 patent/US20020156604A1/en not_active Abandoned
- 2001-11-02 AU AU2002234164A patent/AU2002234164A1/en not_active Abandoned
- 2001-11-02 WO PCT/US2001/051147 patent/WO2002057742A2/en not_active Ceased
- 2001-11-02 EP EP01998132A patent/EP1344176A1/en not_active Withdrawn
- 2001-11-02 US US10/053,348 patent/US20030018455A1/en not_active Abandoned
- 2001-11-02 EP EP01994518A patent/EP1337958A2/en not_active Withdrawn
- 2001-11-02 WO PCT/US2001/051360 patent/WO2002061662A1/en not_active Ceased
- 2001-11-02 US US10/053,253 patent/US20020198695A1/en not_active Abandoned
- 2001-11-02 US US10/052,919 patent/US20030055620A1/en not_active Abandoned
- 2001-11-02 JP JP2002561758A patent/JP2004527027A/ja active Pending
- 2001-11-02 CA CA002427649A patent/CA2427649A1/en not_active Abandoned
- 2001-11-02 JP JP2002557776A patent/JP2004534289A/ja not_active Withdrawn
- 2001-11-02 CA CA002427857A patent/CA2427857A1/en not_active Abandoned
- 2001-11-02 IL IL15568601A patent/IL155686A0/xx unknown
- 2001-11-02 WO PCT/US2001/051134 patent/WO2002036744A2/en not_active Ceased
- 2001-11-02 CA CA002427644A patent/CA2427644A1/en not_active Abandoned
- 2001-11-02 JP JP2002541362A patent/JP2004519026A/ja not_active Withdrawn
- 2001-11-02 IL IL15571901A patent/IL155719A0/xx unknown
- 2001-11-02 AU AU2002239789A patent/AU2002239789A1/en not_active Abandoned
- 2001-11-02 EP EP01987587A patent/EP1337957A2/en not_active Withdrawn
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