IL155685A0 - Method for analytical jacobian computation in molecular modeling - Google Patents

Method for analytical jacobian computation in molecular modeling

Info

Publication number
IL155685A0
IL155685A0 IL15568501A IL15568501A IL155685A0 IL 155685 A0 IL155685 A0 IL 155685A0 IL 15568501 A IL15568501 A IL 15568501A IL 15568501 A IL15568501 A IL 15568501A IL 155685 A0 IL155685 A0 IL 155685A0
Authority
IL
Israel
Prior art keywords
molecular modeling
jacobian computation
analytical jacobian
analytical
computation
Prior art date
Application number
IL15568501A
Other languages
English (en)
Original Assignee
Protein Mechanics Inc
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 Protein Mechanics Inc filed Critical Protein Mechanics Inc
Publication of IL155685A0 publication Critical patent/IL155685A0/xx

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
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry
    • G16C20/62—Design of libraries
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Physics & Mathematics (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Biotechnology (AREA)
  • Medical Informatics (AREA)
  • Evolutionary Biology (AREA)
  • Biophysics (AREA)
  • Library & Information Science (AREA)
  • Medicinal Chemistry (AREA)
  • Molecular Biology (AREA)
  • Biochemistry (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Genetics & Genomics (AREA)
  • Analytical Chemistry (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Complex Calculations (AREA)
  • Investigating Or Analysing Materials By Optical Means (AREA)
  • Stored Programmes (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Addition Polymer Or Copolymer, Post-Treatments, Or Chemical Modifications (AREA)
  • Magnetic Resonance Imaging Apparatus (AREA)
IL15568501A 2000-11-02 2001-11-02 Method for analytical jacobian computation in molecular modeling IL155685A0 (en)

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 (1)

Publication Number Publication Date
IL155685A0 true IL155685A0 (en) 2003-11-23

Family

ID=27500199

Family Applications (3)

Application Number Title Priority Date Filing Date
IL15568501A IL155685A0 (en) 2000-11-02 2001-11-02 Method for analytical jacobian computation in molecular modeling
IL15568601A IL155686A0 (en) 2000-11-02 2001-11-02 Method for large timesteps in molecular modeling
IL15571901A IL155719A0 (en) 2000-11-02 2001-11-02 Method for self-validation of molecular modeling

Family Applications After (2)

Application Number Title Priority Date Filing Date
IL15568601A IL155686A0 (en) 2000-11-02 2001-11-02 Method for large timesteps in molecular modeling
IL15571901A IL155719A0 (en) 2000-11-02 2001-11-02 Method for self-validation of molecular modeling

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=)

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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

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Also Published As

Publication number Publication date
US20030018455A1 (en) 2003-01-23
JP2004519026A (ja) 2004-06-24
US20020156604A1 (en) 2002-10-24
AU2002239789A1 (en) 2002-05-21
WO2002057742A2 (en) 2002-07-25
JP2004534289A (ja) 2004-11-11
EP1337958A2 (en) 2003-08-27
WO2002039087A2 (en) 2002-05-16
EP1337957A2 (en) 2003-08-27
WO2002039087A3 (en) 2003-01-23
CA2427644A1 (en) 2002-07-25
WO2002036744A3 (en) 2002-07-11
WO2002036744A2 (en) 2002-05-10
JP2004527027A (ja) 2004-09-02
WO2002039087A9 (en) 2003-06-19
IL155719A0 (en) 2003-11-23
WO2002057742A3 (en) 2002-12-19
IL155686A0 (en) 2003-11-23
WO2002061662A1 (en) 2002-08-08
CA2427857A1 (en) 2002-05-16
WO2002057742A9 (en) 2003-07-17
AU2002234164A1 (en) 2002-05-15
CA2427649A1 (en) 2002-08-08
US20030055620A1 (en) 2003-03-20
EP1344176A1 (en) 2003-09-17
US20020198695A1 (en) 2002-12-26

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