WO2009016873A1 - 分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体 - Google Patents

分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体 Download PDF

Info

Publication number
WO2009016873A1
WO2009016873A1 PCT/JP2008/059054 JP2008059054W WO2009016873A1 WO 2009016873 A1 WO2009016873 A1 WO 2009016873A1 JP 2008059054 W JP2008059054 W JP 2008059054W WO 2009016873 A1 WO2009016873 A1 WO 2009016873A1
Authority
WO
WIPO (PCT)
Prior art keywords
program
molecule simulation
molecule
recording medium
simulation
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.)
Ceased
Application number
PCT/JP2008/059054
Other languages
English (en)
French (fr)
Inventor
Daiji Ichishima
Yoshitaka Ohnishi
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Sumitomo Heavy Industries Ltd
Original Assignee
Sumitomo Heavy Industries Ltd
Priority date (The priority date 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 date listed.)
Filing date
Publication date
Application filed by Sumitomo Heavy Industries Ltd filed Critical Sumitomo Heavy Industries Ltd
Priority to EP08752887.3A priority Critical patent/EP2175390A4/en
Priority to CN200880025648A priority patent/CN101779205A/zh
Priority to US12/670,164 priority patent/US8280699B2/en
Publication of WO2009016873A1 publication Critical patent/WO2009016873A1/ja
Anticipated expiration legal-status Critical
Ceased legal-status Critical Current

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like

Landscapes

  • Engineering & Computer Science (AREA)
  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • Health & Medical Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Complex Calculations (AREA)

Abstract

　予め設定された形状の物性値又は物理量をシミュレーションから求める分子シミュレーション方法において、前記形状に原子を配置する原子配置ステップと、前記原子配置ステップにより配置された原子の位置に基づいて原子間ポテンシャルを取得する原子間ポテンシャル取得ステップと、前記原子間ポテンシャル取得ステップにより得られる原子間ポテンシャルに基づいて分子動力学計算を行い、物性値又は物理量を取得する分子動力学計算ステップとを有する。
PCT/JP2008/059054 2007-07-31 2008-05-16 分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体 Ceased WO2009016873A1 (ja)

Priority Applications (3)

Application Number Priority Date Filing Date Title
EP08752887.3A EP2175390A4 (en) 2007-07-31 2008-05-16 MOLECULAR SIMULATION PROCEDURE, MOLECULAR SIMULATION DEVICE, MOLECULAR SIMULATION PROGRAM AND PROGRAM RECORDING MEDIUM
CN200880025648A CN101779205A (zh) 2007-07-31 2008-05-16 分子模拟方法、分子模拟装置、分子模拟程序及记录介质
US12/670,164 US8280699B2 (en) 2007-07-31 2008-05-16 Molecular simulating method, molecular simulation device, molecular simulation program, and recording medium storing the same

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
JP2007199646A JP5052985B2 (ja) 2007-07-31 2007-07-31 分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体
JP2007-199646 2007-07-31

Publications (1)

Publication Number Publication Date
WO2009016873A1 true WO2009016873A1 (ja) 2009-02-05

Family

ID=40304113

Family Applications (1)

Application Number Title Priority Date Filing Date
PCT/JP2008/059054 Ceased WO2009016873A1 (ja) 2007-07-31 2008-05-16 分子シミュレーション方法、分子シミュレーション装置、分子シミュレーションプログラム、及び該プログラムを記録した記録媒体

Country Status (6)

Country Link
US (1) US8280699B2 (ja)
EP (1) EP2175390A4 (ja)
JP (1) JP5052985B2 (ja)
KR (1) KR101090769B1 (ja)
CN (1) CN101779205A (ja)
WO (1) WO2009016873A1 (ja)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20110178953A1 (en) * 2010-01-19 2011-07-21 Johannes Ronald L Methods and systems for computing trading strategies for use in portfolio management and computing associated probability distributions for use in option pricing

Families Citing this family (27)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP5241468B2 (ja) * 2008-12-19 2013-07-17 住友重機械工業株式会社 シミュレーション方法及びプログラム
US8655600B2 (en) * 2009-04-15 2014-02-18 Micromass Uk Limited Method and system of estimating the cross-sectional area of a molecule for use in the prediction of ion mobility
US9390517B2 (en) * 2011-01-25 2016-07-12 Samsung Sdi Co., Ltd. System for image analysis and method thereof
JP5523364B2 (ja) * 2011-02-04 2014-06-18 住友重機械工業株式会社 解析装置
JP5517964B2 (ja) * 2011-02-14 2014-06-11 住友重機械工業株式会社 解析装置
US10474772B2 (en) * 2011-09-16 2019-11-12 Sentient Science Corporation Method and system for predicting surface contact fatigue life
CN103164589A (zh) * 2011-12-08 2013-06-19 住友重机械工业株式会社 分析装置及模拟方法
JP5777506B2 (ja) 2011-12-26 2015-09-09 住友重機械工業株式会社 解析装置およびシミュレーション方法
JP5844165B2 (ja) * 2012-01-26 2016-01-13 住友重機械工業株式会社 解析装置
US8855982B2 (en) 2012-02-06 2014-10-07 Sumitomo Heavy Industries, Ltd. Analysis device and simulation method
JP5839473B2 (ja) 2012-03-02 2016-01-06 住友重機械工業株式会社 解析装置
WO2014045492A1 (ja) * 2012-09-21 2014-03-27 住友重機械工業株式会社 解析装置
JP6053418B2 (ja) * 2012-09-21 2016-12-27 住友重機械工業株式会社 解析方法および解析装置
JP6249912B2 (ja) 2013-11-01 2017-12-20 住友重機械工業株式会社 解析装置
CN105760598A (zh) * 2016-02-15 2016-07-13 哈尔滨理工大学 一种基于分子动力学模拟的纳米材料塑性模量计算方法
KR102429489B1 (ko) 2017-07-21 2022-08-05 현대자동차주식회사 조립화 분자동력학 시뮬레이션의 파라미터 최적 설정방법 및 이를 이용한 유체의 유동 구현방법
KR102441072B1 (ko) 2017-10-19 2022-09-06 현대자동차주식회사 유체의 유동 구현을 위한 시뮬레이션 방법
WO2019171660A1 (ja) 2018-03-07 2019-09-12 住友重機械工業株式会社 磁場解析装置、解析方法、及びプログラム
JP7117973B2 (ja) * 2018-10-30 2022-08-15 住友重機械工業株式会社 シミュレーション装置、シミュレーション方法、及びプログラム
JP2021110997A (ja) * 2020-01-07 2021-08-02 住友重機械工業株式会社 シミュレーション方法、シミュレーション装置、及びプログラム
US20210406429A1 (en) 2020-06-26 2021-12-30 Sentient Science Corporation Method and system for predicting wear and crack growth in a rail system
KR102628495B1 (ko) * 2020-12-16 2024-01-24 한국과학기술원 나노 입자의 3차원 원자 단위 구조 결정 장치 및 그 결정 방법
CN112669911B (zh) * 2021-01-18 2022-09-23 广西中医药大学 一种药物分子动力学模拟限制势方法及系统
CN113850801B (zh) * 2021-10-18 2024-09-13 深圳晶泰科技有限公司 晶型预测方法、装置及电子设备
KR20230066842A (ko) 2021-11-08 2023-05-16 현대자동차주식회사 양자컴퓨터를 이용한 양자상태 시뮬레이션 방법 및 그 양자컴퓨터
CN114239374B (zh) * 2021-12-31 2024-08-27 华侨大学 基于晶格常数的单晶材料势函数修正方法
CN117012293B (zh) * 2023-08-09 2026-03-17 上海思朗科技股份有限公司 一种原子间作用力的计算方法、装置、设备及介质

Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001067495A (ja) 1999-08-25 2001-03-16 Ricoh Co Ltd 三角形メッシュの生成方法、装置及び記録媒体
JP2007199646A (ja) 2006-01-23 2007-08-09 Toppoly Optoelectronics Corp ディスプレイパネルのデュアル解像度制御システム

Family Cites Families (27)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5265030A (en) * 1990-04-24 1993-11-23 Scripps Clinic And Research Foundation System and method for determining three-dimensional structures of proteins
US5703792A (en) * 1993-05-21 1997-12-30 Arris Pharmaceutical Corporation Three dimensional measurement of molecular diversity
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
JP3378332B2 (ja) * 1994-01-12 2003-02-17 株式会社東芝 材料設計支援システム及び材料設計支援方法
US5619421A (en) * 1994-06-17 1997-04-08 Massachusetts Institute Of Technology Computer-implemented process and computer system for estimating the three-dimensional shape of a ring-shaped molecule and of a portion of a molecule containing a ring-shaped structure
JPH08123781A (ja) * 1994-10-20 1996-05-17 Fujitsu Ltd ３次元化合物構造式の周辺空間情報を数値データへ変換する方法、並びに、３次元化合物構造式とその周辺空間との相互作用を数値データへ変換する方法
WO1996013785A1 (en) * 1994-10-31 1996-05-09 Akiko Itai Method of retrieving novel ligand compounds from three-dimensional structure database
JP2743256B2 (ja) * 1995-03-24 1998-04-22 株式会社超高速ネットワーク・コンピュータ技術研究所 データ圧縮方法
US5699268A (en) * 1995-03-24 1997-12-16 University Of Guelph Computational method for designing chemical structures having common functional characteristics
JPH08320947A (ja) * 1995-05-25 1996-12-03 Matsushita Electric Ind Co Ltd 数値解析用メッシュ作成方法及び装置
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
EP0892963A1 (en) * 1996-01-26 1999-01-27 David E. Patterson Method of creating and searching a molecular virtual library using validated molecular structure descriptors
AU722989B2 (en) * 1996-11-04 2000-08-17 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for the visualization and interactive processing and analysis of chemical data
US6453246B1 (en) * 1996-11-04 2002-09-17 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for representing proximity data in a multi-dimensional space
JP4001657B2 (ja) * 1997-04-25 2007-10-31 杏林製薬株式会社 化合物分子構造の新規重ね合わせ法
US6051029A (en) * 1997-10-31 2000-04-18 Entelos, Inc. Method of generating a display for a dynamic simulation model utilizing node and link representations
US7110888B1 (en) * 1998-02-26 2006-09-19 Openeye Scientific Software, Inc. Method for determining a shape space for a set of molecules using minimal metric distances
JP3892167B2 (ja) * 1999-03-19 2007-03-14 富士通株式会社 粒子集団の配置を生成する生成装置および方法
WO2000063793A2 (en) * 1999-04-16 2000-10-26 Entelos, Inc. Method and apparatus for conducting linked simulation operations utilizing a computer-based system model
WO2001069239A1 (en) * 2000-03-10 2001-09-20 New World Science And Technology, Inc. System and method for simulating cellular biochemical pathways
US6631202B2 (en) * 2000-12-08 2003-10-07 Landmark Graphics Corporation Method for aligning a lattice of points in response to features in a digital image
JP2002324095A (ja) * 2001-04-26 2002-11-08 Nippon Zoki Pharmaceut Co Ltd 分子類似性評価方法及びプログラム
EP1611546B1 (en) * 2003-04-04 2013-01-02 Icosystem Corporation Methods and systems for interactive evolutionary computing (iec)
US7650265B2 (en) * 2003-10-07 2010-01-19 Global Nuclear Fuel - Americas, Llc Methods of using geometric constructs for neutronics modeling
US7679615B2 (en) * 2004-05-04 2010-03-16 Iucf-Hyu (Industry-University Cooperation Foundation Hanyang University) Calculating three-dimensional (3D) Voronoi diagrams
JP4666357B2 (ja) * 2005-04-04 2011-04-06 住友重機械工業株式会社 シミュレーション方法
US20090006059A1 (en) * 2007-06-27 2009-01-01 Nidhi Arora Systems and methods for mapping binding site volumes in macromolecules

Patent Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JP2001067495A (ja) 1999-08-25 2001-03-16 Ricoh Co Ltd 三角形メッシュの生成方法、装置及び記録媒体
JP2007199646A (ja) 2006-01-23 2007-08-09 Toppoly Optoelectronics Corp ディスプレイパネルのデュアル解像度制御システム

Non-Patent Citations (5)

* Cited by examiner, † Cited by third party
Title
FUJITSU S.: "Family MASPHYC/WB Shiyo Tebikisho (Keisan Zairyo Sekkei System/Workbench)", vol. 1ST ED., 31 October 1994, FUJITSU LTD., pages: 72 - 75, XP008169624 *
KAYAMA M.: "Nano Simulation Gijutsu Handbook", vol. 1ST ED., 15 July 2006, KYORITSU SHUPPAN CO., LTD., pages: 244 - 245, XP008168495 *
KIDO T.: "Bunshi Dorikigaku Simulator no Tameno Workbench: COMDES I", PREPRINTS OF THE 13TH SYMPOSIUM ON CHEMICAL INFORMATION AND COMPUTER SCIENCE AND THE 18TH SYMPOSIUM ON STRUCTURE-ACTIVITY RELATIONSHIPS, 28 November 1990 (1990-11-28) - 30 November 1990 (1990-11-30), pages 113 - 116, XP008168494 *
NAKATANI A.: "Shuju no Kaiso ni Okeru Sosei Riron no Hatten: 7. Bunshi Dorikigakuho ni yoru Sosei Henkei no Simulation", JOURNAL OF THE SOCIETY OF MATERIALS SCIENCE, JAPAN, vol. 48, no. 11, 15 November 1999 (1999-11-15), pages 1328 - 1334, XP008128997 *
See also references of EP2175390A4

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20110178953A1 (en) * 2010-01-19 2011-07-21 Johannes Ronald L Methods and systems for computing trading strategies for use in portfolio management and computing associated probability distributions for use in option pricing

Also Published As

Publication number Publication date
EP2175390A4 (en) 2016-03-09
US20100211366A1 (en) 2010-08-19
EP2175390A1 (en) 2010-04-14
JP5052985B2 (ja) 2012-10-17
JP2009037334A (ja) 2009-02-19
CN101779205A (zh) 2010-07-14
US8280699B2 (en) 2012-10-02
KR20100029248A (ko) 2010-03-16
KR101090769B1 (ko) 2011-12-08

Similar Documents

Publication Publication Date Title
Cordero et al. Variants of Newton’s method using fifth-order quadrature formulas
WO2011071432A8 (en) Method for determining the stress free temperature of the rail and/or the track resistance
WO2010014458A3 (en) Apparatus for lead length determination
EP1998286A4 (en) FACE IMAGE RECORDING DEVICE, METHOD, AND RECORDING MEDIUM, AND RECORDING MEDIUM
WO2009007822A3 (en) Methods and systems for processing microseismic data
WO2007114901A3 (en) Method for diagnosing adhd and related behavioral disorders
WO2008073296A3 (en) Method of performing an agricultural work operation using real time prescription adjustment
EP2595074A3 (en) Apparatus, systems and methods for simulating a material
WO2010056348A3 (en) Method and apparatus for precise deposition of hair care agents
EP2371464A4 (en) Springback occurrence cause analyzing method, springback occurrence cause analyzing device, springback occurrence cause analyzing program, and recording medium
WO2006129137A3 (en) Systems and methods for objective financing of assets
WO2009070676A3 (en) Determining postural stability
WO2008144729A3 (en) Electronic game utilizing photographs
WO2010060985A3 (de) Verfahren, system und simulations- bzw. analysemodell zur datenverarbeitung
WO2009076149A3 (en) Systems and methods for utilizing cell based flow simulation results to calculate streamline trajectories
EP2175390A4 (en) MOLECULAR SIMULATION PROCEDURE, MOLECULAR SIMULATION DEVICE, MOLECULAR SIMULATION PROGRAM AND PROGRAM RECORDING MEDIUM
EP2058295A4 (en) Imide complex, method for producing the same, metal-containing thin film and method for producing the same
WO2011029087A3 (en) Methods and systems for personal support and assistance
EP2075341A4 (en) METHOD FOR THE INVESTIGATION, DETERMINATION OR EVALUATION BY MEANS OF GENE EXPRESSION ANALYSIS
EP3699804A3 (en) Tire model determining method, tire transient response data calculating method, tire evaluating method, and tire designing method
EP2530290A4 (en) Method for determining fuel quality, program, computer readable recording medium having the program stored thereupon, and device for determining fuel quality
Li et al. Analysis of a time-domain finite element method for 3-D Maxwell’s equations in dispersive media
GB201018435D0 (en) Method, system, and computer program for providing patient-driven electronic health records
WO2010087654A3 (ko) 다중 입력 소스를 이용한 오브젝트 조작 장치
WO2006122990A3 (es) Aparato, sistema y método de dispositivo de memoria para conjuntos múltiples de instrucciones de tipo especulativo

Legal Events

Date Code Title Description
WWE Wipo information: entry into national phase

Ref document number: 200880025648.7

Country of ref document: CN

121 Ep: the epo has been informed by wipo that ep was designated in this application

Ref document number: 08752887

Country of ref document: EP

Kind code of ref document: A1

ENP Entry into the national phase

Ref document number: 20107001166

Country of ref document: KR

Kind code of ref document: A

WWE Wipo information: entry into national phase

Ref document number: 12670164

Country of ref document: US

WWE Wipo information: entry into national phase

Ref document number: 2008752887

Country of ref document: EP

NENP Non-entry into the national phase

Ref country code: DE