SE470430B - Sätt att utnyttja kvantkemiska metoder vid molekyl-design - Google Patents
Sätt att utnyttja kvantkemiska metoder vid molekyl-designInfo
- Publication number
- SE470430B SE470430B SE8903055A SE8903055A SE470430B SE 470430 B SE470430 B SE 470430B SE 8903055 A SE8903055 A SE 8903055A SE 8903055 A SE8903055 A SE 8903055A SE 470430 B SE470430 B SE 470430B
- Authority
- SE
- Sweden
- Prior art keywords
- molecular
- property
- methods
- molecular design
- quantum chemistry
- Prior art date
Links
- 238000000034 method Methods 0.000 title claims description 9
- 239000000126 substance Substances 0.000 title claims 2
- 238000005421 electrostatic potential Methods 0.000 claims description 9
- 230000004071 biological effect Effects 0.000 claims description 2
- 238000004422 calculation algorithm Methods 0.000 claims description 2
- 230000005428 wave function Effects 0.000 claims description 2
- 238000004364 calculation method Methods 0.000 claims 2
- 238000001311 chemical methods and process Methods 0.000 claims 2
- 230000005686 electrostatic field Effects 0.000 claims 1
- PAYRUJLWNCNPSJ-UHFFFAOYSA-N Aniline Chemical compound NC1=CC=CC=C1 PAYRUJLWNCNPSJ-UHFFFAOYSA-N 0.000 description 6
- NEHMKBQYUWJMIP-UHFFFAOYSA-N chloromethane Chemical compound ClC NEHMKBQYUWJMIP-UHFFFAOYSA-N 0.000 description 6
- NBRKLOOSMBRFMH-UHFFFAOYSA-N tert-butyl chloride Chemical compound CC(C)(C)Cl NBRKLOOSMBRFMH-UHFFFAOYSA-N 0.000 description 5
- 229940050176 methyl chloride Drugs 0.000 description 3
- HGUFODBRKLSHSI-UHFFFAOYSA-N 2,3,7,8-tetrachloro-dibenzo-p-dioxin Chemical compound O1C2=CC(Cl)=C(Cl)C=C2OC2=C1C=C(Cl)C(Cl)=C2 HGUFODBRKLSHSI-UHFFFAOYSA-N 0.000 description 2
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical group [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 2
- 230000000711 cancerogenic effect Effects 0.000 description 2
- 229910052799 carbon Inorganic materials 0.000 description 2
- 231100000315 carcinogenic Toxicity 0.000 description 2
- 230000000269 nucleophilic effect Effects 0.000 description 2
- DJHHDLMTUOLVHY-UHFFFAOYSA-N 1,2,3,4-tetrachlorodibenzodioxine Chemical compound C1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1 DJHHDLMTUOLVHY-UHFFFAOYSA-N 0.000 description 1
- VEXZGXHMUGYJMC-UHFFFAOYSA-M Chloride anion Chemical compound [Cl-] VEXZGXHMUGYJMC-UHFFFAOYSA-M 0.000 description 1
- 238000004965 Hartree-Fock calculation Methods 0.000 description 1
- 238000012658 bimolecular nucleophilic substitution Methods 0.000 description 1
- 230000001419 dependent effect Effects 0.000 description 1
- 150000002013 dioxins Chemical class 0.000 description 1
- 230000000694 effects Effects 0.000 description 1
- 230000005684 electric field Effects 0.000 description 1
- 239000012039 electrophile Substances 0.000 description 1
- 238000007336 electrophilic substitution reaction Methods 0.000 description 1
- 239000003574 free electron Substances 0.000 description 1
- 239000011521 glass Substances 0.000 description 1
- 229940088597 hormone Drugs 0.000 description 1
- 239000005556 hormone Substances 0.000 description 1
- 239000012038 nucleophile Substances 0.000 description 1
- 238000010534 nucleophilic substitution reaction Methods 0.000 description 1
- NFBOHOGPQUYFRF-UHFFFAOYSA-N oxanthrene Chemical compound C1=CC=C2OC3=CC=CC=C3OC2=C1 NFBOHOGPQUYFRF-UHFFFAOYSA-N 0.000 description 1
- 238000003077 quantum chemistry computational method Methods 0.000 description 1
- 230000009257 reactivity Effects 0.000 description 1
- 230000003252 repetitive effect Effects 0.000 description 1
Classifications
-
- C—CHEMISTRY; METALLURGY
- C07—ORGANIC CHEMISTRY
- C07K—PEPTIDES
- C07K1/00—General methods for the preparation of peptides, i.e. processes for the organic chemical preparation of peptides or proteins of any length
-
- 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
- G16C20/50—Molecular design, e.g. of drugs
-
- 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
- Chemical & Material Sciences (AREA)
- Life Sciences & Earth Sciences (AREA)
- Health & Medical Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- General Health & Medical Sciences (AREA)
- Medicinal Chemistry (AREA)
- Organic Chemistry (AREA)
- Computing Systems (AREA)
- Genetics & Genomics (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Physics & Mathematics (AREA)
- Theoretical Computer Science (AREA)
- Analytical Chemistry (AREA)
- Biochemistry (AREA)
- Biophysics (AREA)
- Crystallography & Structural Chemistry (AREA)
- Molecular Biology (AREA)
- Proteomics, Peptides & Aminoacids (AREA)
- Pharmacology & Pharmacy (AREA)
- Addition Polymer Or Copolymer, Post-Treatments, Or Chemical Modifications (AREA)
- Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
- Investigating Or Analysing Biological Materials (AREA)
- Peptides Or Proteins (AREA)
- Pyridine Compounds (AREA)
Priority Applications (4)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| SE8903055A SE470430B (sv) | 1989-09-18 | 1989-09-18 | Sätt att utnyttja kvantkemiska metoder vid molekyl-design |
| PCT/SE1990/000593 WO1991004543A1 (en) | 1989-09-18 | 1990-09-17 | Computer graphics for molecular design |
| DE69032789T DE69032789T2 (de) | 1989-09-18 | 1990-09-17 | Computergraphik für molekülentwurf |
| EP90914255A EP0506664B1 (de) | 1989-09-18 | 1990-09-17 | Computergraphik für molekülentwurf |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| SE8903055A SE470430B (sv) | 1989-09-18 | 1989-09-18 | Sätt att utnyttja kvantkemiska metoder vid molekyl-design |
Publications (3)
| Publication Number | Publication Date |
|---|---|
| SE8903055D0 SE8903055D0 (sv) | 1989-09-18 |
| SE8903055L SE8903055L (sv) | 1991-03-19 |
| SE470430B true SE470430B (sv) | 1994-02-21 |
Family
ID=20376901
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| SE8903055A SE470430B (sv) | 1989-09-18 | 1989-09-18 | Sätt att utnyttja kvantkemiska metoder vid molekyl-design |
Country Status (4)
| Country | Link |
|---|---|
| EP (1) | EP0506664B1 (de) |
| DE (1) | DE69032789T2 (de) |
| SE (1) | SE470430B (de) |
| WO (1) | WO1991004543A1 (de) |
Families Citing this family (6)
| 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) |
| 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 |
| FR2687404B1 (fr) * | 1992-02-19 | 1994-05-20 | Centre Nal Recherc Scientifique | Peptides immunologiquement apparentes aux proteines d'un agent viral et leurs applications biologiques. |
| US6420127B1 (en) | 1994-11-18 | 2002-07-16 | Washington University | Compounds and pharmaceutical compositions for the treatment and prophylaxis of bacterial infections |
| US6872542B1 (en) | 1993-11-18 | 2005-03-29 | Siga Pharmaceuticals, Inc. | Treatment or prophylaxis of diseases caused by pilus-forming bacteria |
| DE69433901T2 (de) * | 1993-11-18 | 2005-07-28 | Siga Technologies, Inc. | Verbindungen und pharmazeutische zusammensetzungen zur behandlung und prophylaxe bakterieller infektionen |
Family Cites Families (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US4704692A (en) * | 1986-09-02 | 1987-11-03 | Ladner Robert C | Computer based system and method for determining and displaying possible chemical structures for converting double- or multiple-chain polypeptides to single-chain polypeptides |
-
1989
- 1989-09-18 SE SE8903055A patent/SE470430B/sv not_active IP Right Cessation
-
1990
- 1990-09-17 WO PCT/SE1990/000593 patent/WO1991004543A1/en not_active Ceased
- 1990-09-17 EP EP90914255A patent/EP0506664B1/de not_active Expired - Lifetime
- 1990-09-17 DE DE69032789T patent/DE69032789T2/de not_active Expired - Fee Related
Also Published As
| Publication number | Publication date |
|---|---|
| EP0506664A1 (de) | 1992-10-07 |
| EP0506664B1 (de) | 1998-11-25 |
| WO1991004543A1 (en) | 1991-04-04 |
| SE8903055L (sv) | 1991-03-19 |
| SE8903055D0 (sv) | 1989-09-18 |
| DE69032789T2 (de) | 1999-07-29 |
| DE69032789D1 (en) | 1999-01-07 |
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