ATE481632T1 - Verfahren zur bestimmung intra- und intermolekularer wechselwirkungen in wässriger lösung - Google Patents

Verfahren zur bestimmung intra- und intermolekularer wechselwirkungen in wässriger lösung

Info

Publication number
ATE481632T1
ATE481632T1 AT07819185T AT07819185T ATE481632T1 AT E481632 T1 ATE481632 T1 AT E481632T1 AT 07819185 T AT07819185 T AT 07819185T AT 07819185 T AT07819185 T AT 07819185T AT E481632 T1 ATE481632 T1 AT E481632T1
Authority
AT
Austria
Prior art keywords
aqueous solution
intermolecular interactions
determining intra
intermolecular
dehydration
Prior art date
Application number
AT07819185T
Other languages
English (en)
Inventor
Gudrun Lange
Robert Klein
Juergen Albrecht
Matthias Rarey
Ingo Reulecke
Original Assignee
Bayer Cropscience Ag
Univ Hamburg
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 Bayer Cropscience Ag, Univ Hamburg filed Critical Bayer Cropscience Ag
Application granted granted Critical
Publication of ATE481632T1 publication Critical patent/ATE481632T1/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
    • 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
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • 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
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10T—TECHNICAL SUBJECTS COVERED BY FORMER US CLASSIFICATION
    • Y10T436/00—Chemistry: analytical and immunological testing
    • Y10T436/14—Heterocyclic carbon compound [i.e., O, S, N, Se, Te, as only ring hetero atom]
    • Y10T436/142222—Hetero-O [e.g., ascorbic acid, etc.]
    • Y10T436/143333—Saccharide [e.g., DNA, etc.]

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Theoretical Computer Science (AREA)
  • Chemical & Material Sciences (AREA)
  • General Health & Medical Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Biophysics (AREA)
  • Medicinal Chemistry (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Investigating Or Analysing Materials By Optical Means (AREA)
  • Peptides Or Proteins (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Investigating Or Analysing Materials By The Use Of Chemical Reactions (AREA)
  • Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
AT07819185T 2006-10-27 2007-10-20 Verfahren zur bestimmung intra- und intermolekularer wechselwirkungen in wässriger lösung ATE481632T1 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
EP06022487A EP1916516A1 (de) 2006-10-27 2006-10-27 Methode für die Ermittlung der Intra- und intermolekularen Interaktionen in einer wässrigen Lösung
PCT/EP2007/009120 WO2008049553A1 (en) 2006-10-27 2007-10-20 Method for the determination of intra- and intermolecular interactions in aqueous solution

Publications (1)

Publication Number Publication Date
ATE481632T1 true ATE481632T1 (de) 2010-10-15

Family

ID=37847204

Family Applications (1)

Application Number Title Priority Date Filing Date
AT07819185T ATE481632T1 (de) 2006-10-27 2007-10-20 Verfahren zur bestimmung intra- und intermolekularer wechselwirkungen in wässriger lösung

Country Status (5)

Country Link
US (2) US20100273664A1 (de)
EP (2) EP1916516A1 (de)
AT (1) ATE481632T1 (de)
DE (1) DE602007009289D1 (de)
WO (1) WO2008049553A1 (de)

Families Citing this family (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN104293877B (zh) * 2014-09-28 2016-05-25 山东大学 一种gpr120激动剂的快速筛选方法
EP3697922A4 (de) * 2017-10-19 2020-12-30 Schrodinger, Inc. Vorhersage eines aktiven satzes von verbindungen mit alternativen kernen
US12451218B2 (en) 2018-03-19 2025-10-21 Dassault Systemes Americas Corp. Cosmoplex: self-consistent simulation of self-organizing systems
TWI760967B (zh) * 2020-12-14 2022-04-11 國立中興大學 異質材料之接合面結構的預測方法
CN114818245B (zh) * 2021-12-20 2025-05-09 中国石油化工股份有限公司 混合物有用能的预测方法、装置、存储介质及电子设备
TWI805455B (zh) * 2022-07-20 2023-06-11 國立中興大學 異質界面接合結構的預測系統

Family Cites Families (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
ATE359561T1 (de) * 1997-06-02 2007-05-15 Univ Johns Hopkins Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen

Also Published As

Publication number Publication date
EP1916516A1 (de) 2008-04-30
WO2008049553A1 (en) 2008-05-02
EP2084520A1 (de) 2009-08-05
US8688387B2 (en) 2014-04-01
WO2008049553A8 (en) 2008-08-21
EP2084520B1 (de) 2010-09-15
US20100273664A1 (en) 2010-10-28
DE602007009289D1 (de) 2010-10-28
US20120202699A1 (en) 2012-08-09

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