ATE219847T1 - Interaktionsmodellierung mit atomaren parametern und anisotropischer dipol-polarisierbarkeit - Google Patents

Interaktionsmodellierung mit atomaren parametern und anisotropischer dipol-polarisierbarkeit

Info

Publication number
ATE219847T1
ATE219847T1 AT98946852T AT98946852T ATE219847T1 AT E219847 T1 ATE219847 T1 AT E219847T1 AT 98946852 T AT98946852 T AT 98946852T AT 98946852 T AT98946852 T AT 98946852T AT E219847 T1 ATE219847 T1 AT E219847T1
Authority
AT
Austria
Prior art keywords
parameters
atomic
atomic parameters
dipole polarizability
interaction modeling
Prior art date
Application number
AT98946852T
Other languages
English (en)
Inventor
Marvin Waldman
Carl Stephen Ewig
Jon Roger Maple
Original Assignee
Accelrys 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 Accelrys Inc filed Critical Accelrys Inc
Application granted granted Critical
Publication of ATE219847T1 publication Critical patent/ATE219847T1/de

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
    • 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
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

Landscapes

  • Computing Systems (AREA)
  • Theoretical Computer Science (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • General Health & Medical Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Health & Medical Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Peptides Or Proteins (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Complex Calculations (AREA)
  • Polarising Elements (AREA)
  • Electrochromic Elements, Electrophoresis, Or Variable Reflection Or Absorption Elements (AREA)
  • Crystals, And After-Treatments Of Crystals (AREA)
AT98946852T 1997-09-05 1998-09-04 Interaktionsmodellierung mit atomaren parametern und anisotropischer dipol-polarisierbarkeit ATE219847T1 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US5794597P 1997-09-05 1997-09-05
PCT/US1998/018464 WO1999012113A1 (en) 1997-09-05 1998-09-04 Modeling interactions with atomic parameters including anisotropic dipole polarizability

Publications (1)

Publication Number Publication Date
ATE219847T1 true ATE219847T1 (de) 2002-07-15

Family

ID=22013710

Family Applications (1)

Application Number Title Priority Date Filing Date
AT98946852T ATE219847T1 (de) 1997-09-05 1998-09-04 Interaktionsmodellierung mit atomaren parametern und anisotropischer dipol-polarisierbarkeit

Country Status (8)

Country Link
US (1) US6460014B1 (de)
EP (1) EP1010112B1 (de)
JP (1) JP2001515249A (de)
AT (1) ATE219847T1 (de)
AU (1) AU9378098A (de)
CA (1) CA2302192A1 (de)
DE (1) DE69806252D1 (de)
WO (1) WO1999012113A1 (de)

Families Citing this family (15)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20050089923A9 (en) * 2000-01-07 2005-04-28 Levinson Douglas A. Method and system for planning, performing, and assessing high-throughput screening of multicomponent chemical compositions and solid forms of compounds
US20070021929A1 (en) * 2000-01-07 2007-01-25 Transform Pharmaceuticals, Inc. Computing methods for control of high-throughput experimental processing, digital analysis, and re-arraying comparative samples in computer-designed arrays
US20070020662A1 (en) * 2000-01-07 2007-01-25 Transform Pharmaceuticals, Inc. Computerized control of high-throughput experimental processing and digital analysis of comparative samples for a compound of interest
US20050118637A9 (en) * 2000-01-07 2005-06-02 Levinson Douglas A. Method and system for planning, performing, and assessing high-throughput screening of multicomponent chemical compositions and solid forms of compounds
US20050095696A9 (en) * 2000-01-07 2005-05-05 Lemmo Anthony V. Apparatus and method for high-throughput preparation and characterization of compositions
US20040252299A9 (en) * 2000-01-07 2004-12-16 Lemmo Anthony V. Apparatus and method for high-throughput preparation and spectroscopic classification and characterization of compositions
EP1248869A2 (de) * 2000-01-07 2002-10-16 Transform Pharmaceuticals, Inc. Hochdurchsatzherstellung sowie bestimmung und analyse verschiedener fester formen
EP1395808A4 (de) * 2001-05-11 2007-01-03 Transform Pharmaceuticals Inc Verfahren und system zur planung, durchführung und bewertung eines hochdurchsatz-screening von chemischen zusammensetzungen mit mehreren komponenten sowie von festen verbindungsformen
WO2003023409A2 (en) * 2001-09-07 2003-03-20 Transform Pharmaceuticals, Inc. Apparatus and method for high-throughput preparation and characterization of compositions
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
GB0220790D0 (en) * 2002-09-06 2002-10-16 Cresset Biomolecular Discovery Searchable molecular database
AU2003282605A1 (en) * 2002-10-11 2004-05-04 Terrence S. Mcgarth An axial atomic model for determination of elemental particle field structure and energy levels
US7284987B2 (en) 2002-10-11 2007-10-23 Mcgrath Terrence S Physical quantum model for the atom
US7797144B2 (en) * 2005-03-18 2010-09-14 Eve Zoebisch Molecular modeling method and system
CN110634537B (zh) * 2019-07-24 2022-03-18 深圳晶泰科技有限公司 用于有机分子晶体结构高精度能量计算的双层神经网方法

Family Cites Families (13)

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Publication number Priority date Publication date Assignee Title
US4481091A (en) * 1981-02-17 1984-11-06 At&T Bell Laboratories Chemical processing using electromagnetic field enhancement
US4939666A (en) * 1987-09-02 1990-07-03 Genex Corporation Incremental macromolecule construction methods
US5025388A (en) 1988-08-26 1991-06-18 Cramer Richard D Iii Comparative molecular field analysis (CoMFA)
US5331573A (en) 1990-12-14 1994-07-19 Balaji Vitukudi N Method of design of compounds that mimic conformational features of selected peptides
JP2638359B2 (ja) * 1991-11-26 1997-08-06 富士通株式会社 分子動力学法の拘束条件作成装置
US5420805A (en) 1992-05-05 1995-05-30 The Trustees Of Columbia University In The City Of New York Method and apparatus for designing molecular structures using an analytical solution for effective born radii
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
EP0740708B1 (de) 1993-11-26 2004-08-04 Lawrence B. Hendry Der entwurf von medikamenten, die in die rezeptor-ligand-dna wechselwirkungen eingreifen
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
US5597457A (en) * 1995-01-23 1997-01-28 The Regents Of The University Of California System and method for forming synthetic protein crystals to determine the conformational structure by crystallography
US5612894A (en) 1995-02-08 1997-03-18 Wertz; David H. System and method for molecular modeling utilizing a sensitivity factor
US5784294A (en) * 1995-06-09 1998-07-21 International Business Machines Corporation System and method for comparative molecular moment analysis (CoMMA)
AU1058197A (en) * 1995-11-21 1997-06-11 Trustees Of Columbia University In The City Of New York, The Fast methods for simulating biomolecular systems with long-range electrostatic interactions by molecular dynamics

Also Published As

Publication number Publication date
AU9378098A (en) 1999-03-22
EP1010112B1 (de) 2002-06-26
EP1010112A1 (de) 2000-06-21
US6460014B1 (en) 2002-10-01
CA2302192A1 (en) 1999-03-11
DE69806252D1 (de) 2002-08-01
JP2001515249A (ja) 2001-09-18
WO1999012113A1 (en) 1999-03-11

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