Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

This paper studies a novel technique based on the use of two effective methods like modified Laplace- variational method (MLVIM) and a new Variational method (MVIM)to solve PDEs with variable coefficients. The current modification for the (MLVIM) is based on coupling of the Variational method (VIM) and Laplace- method (LT). In our proposal there is no need to calculate Lagrange multiplier. We applied Laplace method to the problem .Furthermore, the nonlinear terms for this problem is solved using homotopy method (HPM). Some examples are taken to compare results between two methods and to verify the reliability of our present methods.

في هذا البحث، تم تنفيذ الطريقة الحسابية الفعالة (ECM) المستندة إلى متعددة الحدود القياسية الأحادية لحل مشكلة تدفق جيفري-هامل غير الخطية. علاوة على ذلك، تم تطوير واقتراح الطرق الحسابية الفعالة الجديدة في هذه الدراسة من خلال وظائف أساسية مناسبة وهي متعددات الحدود تشيبشيف، بيرنشتاين، ليجندر، هيرمت. يؤدي استخدام الدوال الأساسية إلى تحويل المسألة غير الخطية إلى نظام جبري غير خطي من المعادلات، والذي يتم حله بع

In this paper, the effective computational method (ECM) based on the standard monomial polynomial has been implemented to solve the nonlinear Jeffery-Hamel flow problem. Moreover, novel effective computational methods have been developed and suggested in this study by suitable base functions, namely Chebyshev, Bernstein, Legendre, and Hermite polynomials. The utilization of the base functions converts the nonlinear problem to a nonlinear algebraic system of equations, which is then resolved using the Mathematica^®12 program. The development of effective computational methods (D-ECM) has been applied to solve the nonlinear Jeffery-Hamel flow problem, then a comparison between the methods has been shown. Furthermore, the maximum

Scheduling Timetables for courses in the big departments in the universities is a very hard problem and is often be solved by many previous works although results are partially optimal. This work implements the principle of an evolutionary algorithm by using genetic theories to solve the timetabling problem to get a random and full optimal timetable with the ability to generate a multi-solution timetable for each stage in the collage. The major idea is to generate course timetables automatically while discovering the area of constraints to get an optimal and flexible schedule with no redundancy through the change of a viable course timetable. The main contribution in this work is indicated by increasing the flexibility of generating opti

This research investigates new glasses which are best suitable for design of optical systems
working in the infrared region between 1.01 to 2.3μm. This work is extended to Oliva & Gennari
(1995,1998) research in which they found that the best known achromatic pairs are (BAF2-IRG2; SRF2-
IRG3; BAF2-IRG7; CAF2-IRGN6; BAF2-SF56A and BAF2-SF6). Schott will most probably stop the
production of these very little used and commercially uninteresting IRG glasses. In this work equally
good performances can be obtained by coupling BAF2, SRF2&CAF2 with standard glasses from Schott
or Ohara Company. The best new achromatic pairs found are (SRF2-S-TIH10; CAF2-S-LAL9; CAF2-SLAL13
and CAF2-S-BAH27). These new achromatic pai

KE Sharquie, AA Noaimi, WK Al-Janabi, Journal of Cosmetics, Dermatological Sciences and Applications, 2013

Four different spectrophotometric methods are used in this study for the determination of Sulfamethoxazole and sulfanilamide drugs in pharmaceutical compounds, synthetic samples, and in their pure forms. The work comprises four chapters which are shown in the following: Chapter One: Includes a brief for Ultraviolet-Visible (UV-VIS) Absorption spectroscopy, antibacterial drugs and sulfonamides with some methods for their determination. The chapter lists two methods for optimization; univariate method and multivariate method. The later includes different types, two of these were mentioned; simplex method and design of experiment method. Chapter Two: Includes reaction of the two studied drugs with sodium nitrite and hydrochloric acid for diazo

    Ziziphora persica Bunge is recorded as a new Study in Iraq. This species has been collected from Jabal Sinjar in Nineveh province in the north western part of Iraq. The morphological characters, habitat and geographical distribution of the species with a key to Ziziphora L. species in Iraq have been provided.