Force field development for biological molecules / (Record no. 57703)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02567cam a2200337 a 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | EG-GiCUC |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250223031545.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 160908s2015 ua dh f m 000 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | EG-GiCUC |
| Language of cataloging | eng |
| Transcribing agency | EG-GiCUC |
| 041 0# - LANGUAGE CODE | |
| Language code of text/sound track or separate title | eng |
| 049 ## - LOCAL HOLDINGS (OCLC) | |
| Holding library | Deposite |
| 097 ## - Thesis Degree | |
| Thesis Level | Ph.D |
| 099 ## - LOCAL FREE-TEXT CALL NUMBER (OCLC) | |
| Classification number | Cai01.12.04.Ph.D.2015.Ba.F |
| 100 0# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Bahaa Mostafa Abdelazim Ismail |
| 245 10 - TITLE STATEMENT | |
| Title | Force field development for biological molecules / |
| Statement of responsibility, etc. | Bahaa Mostafa Abdelazim Ismail ; Supervised Wafaa A. Khalil , Nihal Saad Elbialy |
| 246 15 - VARYING FORM OF TITLE | |
| Title proper/short title | تطوير مجال القوة للجزيئات البيولوجية |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Place of publication, distribution, etc. | Cairo : |
| Name of publisher, distributor, etc. | Bahaa Mostafa Abdelazim Ismail , |
| Date of publication, distribution, etc. | 2015 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 119 P. : |
| Dimensions | harts , facsimilesb ; |
| -- | 25cm |
| 502 ## - DISSERTATION NOTE | |
| Dissertation note | Thesis (Ph.D.) - Cairo University - Faculty of Science - Department of Biophysics |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | A key concept in the development of the generalized force fields is to assign types to atoms taking the chemical environments into account. But unfortunately, the concept of atom typing restricts the chemical environments to a very narrow band in the infinitely large organic space. Actually, newly developed molecules and hetero-compounds have a weak chance to make use of these force fields. On the other hand, the researchers suffer working with the automated force field development tools because of their multiple and diverse requirements. In the present work, we have developed OnclickFF program to supply the optimized force fields of the individual molecules with the minimal requirements. This program enables the researchers to parameterize the harmonic and torsional parameters of their own molecules by a double click on a portable script. The current version of this program requires the formatted check point and the potential energy surface files supplied by Gaussian 09, in addition to the topology and the parameter files in CHARMM format. An optional input file, the configuration file, is required if the researchers want to introduce their own constraints on the parameterization steps. OnclickFF program detects the full sets of the internal coordinates, checks them for stability and gives the appropriate suggestions and warnings |
| 530 ## - ADDITIONAL PHYSICAL FORM AVAILABLE NOTE | |
| Additional physical form available note | Issued also as CD |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | CHARMM |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | Force Field development |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | Parameterization |
| 700 0# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Nihal Saad Elbialy , |
| Relator term | |
| 700 0# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Wafaa A. Khalil , |
| Relator term | |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="http://172.23.153.220/th.pdf">http://172.23.153.220/th.pdf</a> |
| 905 ## - LOCAL DATA ELEMENT E, LDE (RLIN) | |
| Cataloger | Nazla |
| Reviser | Revisor |
| 905 ## - LOCAL DATA ELEMENT E, LDE (RLIN) | |
| Cataloger | Soheir |
| Reviser | Cataloger |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Dewey Decimal Classification |
| Koha item type | Thesis |
| Source of classification or shelving scheme | Not for loan | Home library | Current library | Date acquired | Full call number | Barcode | Date last seen | Koha item type | Copy number |
|---|---|---|---|---|---|---|---|---|---|
| Dewey Decimal Classification | المكتبة المركزبة الجديدة - جامعة القاهرة | قاعة الرسائل الجامعية - الدور الاول | 11.02.2024 | Cai01.12.04.Ph.D.2015.Ba.F | 01010110069671000 | 22.09.2023 | Thesis | ||
| Dewey Decimal Classification | المكتبة المركزبة الجديدة - جامعة القاهرة | مخـــزن الرســائل الجـــامعية - البدروم | 11.02.2024 | Cai01.12.04.Ph.D.2015.Ba.F | 01020110069671000 | 22.09.2023 | CD - Rom | 69671.CD |