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Theoretical investigation of the interactions in binding pocket of reverse transcriptase
المؤلفون المشاركون
Sahu, Kamlesh Kumar
Hatakeyama, Nozomu
Miyamoto, Akira
المصدر
Saudi Journal of Biological Sciences
العدد
المجلد 22، العدد 6 (30 نوفمبر/تشرين الثاني 2015)، ص ص. 719-724، 6ص.
الناشر
تاريخ النشر
2015-11-30
دولة النشر
السعودية
عدد الصفحات
6
التخصصات الرئيسية
الموضوعات
الملخص EN
Interactions in proteins have been studied using several chemical information techniques including quantum chemical methods that are applied to truncated systems composed of the ligand molecule and the surrounding amino acids of the receptor.
In this work we adopt an approach to study these interactions accounting for as many as possible explicit solvent molecules and without the need of a fragmented calculation.
Furthermore, we embed our quantum chemical calculations within a molecular dynamics framework that enables a fundamentally fast system for quantum molecular dynamic simulations (QCMD).
Central to this new system for QCMD is the tight binding QC system, newly developed in our laboratories, and which combined with the MD paradigm results in an ultra accelerated QCMD method for protein–ligand interaction evaluations.
We have applied our newly developed method to the Nevirapine (NVP)–Reverse Transcriptase (RT) system.
We show how the proposed method leads us to new findings.
The advanced QCMD was applied to a system of RT with NVP and it has led to the knowledge of specific groups and atoms that interact with surrounding amino acids of RT and help in drug binding.
The information derived from this calculation may be used in designing drugs for NVP resistant virus strains that have binding capability like NVP.
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Sahu, Kamlesh Kumar& Hatakeyama, Nozomu& Miyamoto, Akira. 2015. Theoretical investigation of the interactions in binding pocket of reverse transcriptase. Saudi Journal of Biological Sciences،Vol. 22, no. 6, pp.719-724.
https://search.emarefa.net/detail/BIM-628587
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Sahu, Kamlesh Kumar…[et al.]. Theoretical investigation of the interactions in binding pocket of reverse transcriptase. Saudi Journal of Biological Sciences Vol. 22, no. 6 (Nov. 2015), pp.719-724.
https://search.emarefa.net/detail/BIM-628587
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Sahu, Kamlesh Kumar& Hatakeyama, Nozomu& Miyamoto, Akira. Theoretical investigation of the interactions in binding pocket of reverse transcriptase. Saudi Journal of Biological Sciences. 2015. Vol. 22, no. 6, pp.719-724.
https://search.emarefa.net/detail/BIM-628587
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 723-724
رقم السجل
BIM-628587
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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