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Ders Tanımı

Ders Kodu Yarıyıl T+U Saat Kredi AKTS
MOLECULAR MODELLING AND SIMULATIONS KIM 669 0 3 + 0 3 6
Ön Koşul Dersleri
Önerilen Seçmeli Dersler
Dersin Dili Türkçe
Dersin Seviyesi Doktora
Dersin Türü SECMELI
Dersin Koordinatörü Prof.Dr. UĞURSOY OLGUN
Dersi Verenler
Dersin Yardımcıları
Dersin Kategorisi
Dersin Amacı
Students are expected to learn basic concepts of molecular modeling and simulations with recent applications and methodology in the field.
Dersin İçeriği
Molecular design on computers (3D), molecular modeling, minumum energy calculations, bond distances, bond angles, intermolecular forces, molecular modeling techniques, classical and modern methods, molecular mechanics, force field methods, softwares, monte carlo, ab initio and molecular dynamic (MD) simulations, modeling of surfaces and interfaces, total energy, cohesion and adhesion energy, solubility parameter, diffusion coefficient, intermolecular interactions, solid, liquid and gas phase simulations
Dersin Öğrenme Çıktıları Öğretim Yöntemleri Ölçme Yöntemleri
1 - Master and PhD level students understand fundementals of molecular modeling, simulations and teoretical calculations performed on computers. 1 - 2 - 3 - 14 - A - C -
2 - Gain knowledge of basic reserach and developments in chemistry, current applications of computational chemistry. 1 - 2 - 3 - 14 - A - C -
3 - Perform calculations for chemical substances. 1 - 2 - 3 - 14 - A - C -
4 - Apply basic knowledge to chemistry problems. 1 - 2 - 3 - 14 - A - C -
5 - Analyse fundamental knowledge. 1 - 2 - 3 - 14 - A - C -
6 - Improve skils to relate different topics. 1 - 2 - 3 - 14 - A - C -
Öğretim Yöntemleri: 1:Lecture 2:Question-Answer 3:Discussion 14:Self Study
Ölçme Yöntemleri: A:Testing C:Homework

Ders Akışı

Hafta Konular ÖnHazırlık
1 Molecular design on computers (3D)
2 Molecular modeling
3 Minumum energy calculations, bond distances,bond angles,
4 Intermolecular forces
5 Molecular modeling techniques, classical and modern methods
6 Molecular mechanics
7 Force field methods
8 Softwares, monte carlo, ab initio and molecular dynamic (MD) simulations
9 MIDTERM
10 Modeling of surfaces and interfaces
11 Total energy, cohesion and adhesion energy
12 Solubility parameter, diffusion coefficient
13 Intermolecular interactions
14 Solid, liquid and gas phase simulations

Kaynaklar

Ders Notu
Ders Kaynakları 1. HINCHLIFFE, A. ?Modelling Molecular Structures?, John Wiley and Sons Inc., Hoboken NJ, 1995.
2. SCHLEYER, P.R., ?Encyclopedia of Computational Chemistry?, John Wiley and Sons Inc., Hoboken NJ, 2007.
3. YOUNG, D.C., ?Computational Chemistry?, J.Wiley & Sons, NJ Hoboken, 2002.
4. Literature.

Döküman Paylaşımı


Dersin Program Çıktılarına Katkısı

No Program Öğrenme Çıktıları KatkıDüzeyi
1 2 3 4 5
1 In addition to expanding and making deeper the knowledge established on undergraduate education in a same or different area, reaches the knowledge by doing research and also improves his or her knowledge to the expertise level by doing evaluation and practice. X
2 Utilizing incomplete or limited data in his or her study area expands the knowledge by experimental methods and use those obtained knowledge by scientific, social and ethical responsibility. X
3 Constructs a problem independently and solves the problem by proposing an experimental solution method and applies to the advance level research by evaluating the results. X
4 Transfers systematically the current developments and his or her advance level studies to the other related or nonrelated groups as written, orally and visually. X
5 Develops new strategic approach and produces solutions by taking responsibility in unexpected and complicated situations in his or her area of practice. X
6 Develops advance strategic, political and practice plans and evaluates the obtained results within the framework of quality process in his or her study area. X
7 - Has advance level oral or written communication ability in one of well known foreign language (“European Language Portfolio Global Scale”, Level B1). X
8 Has knowledge for software and hardware about computers, uses information and communication technologies. X
9 Protecting scientific, social, and ethical values, teaches and controls these values in the steps of collection, evaluation and announcement of data in the international arena. X
10 Applies the digested knowledge and problem solving ability in advance level studies among the different disciplines. X

Değerlendirme Sistemi

YARIYIL İÇİ ÇALIŞMALARI SIRA KATKI YÜZDESİ
AraSinav 1 70
Odev 1 15
PerformansGoreviSeminer 1 15
Toplam 100
Yıliçinin Başarıya Oranı 50
Finalin Başarıya Oranı 50
Toplam 100

AKTS - İş Yükü

Etkinlik Sayısı Süresi(Saat) Toplam İş yükü(Saat)
Course Duration (Including the exam week: 16x Total course hours) 16 3 48
Hours for off-the-classroom study (Pre-study, practice) 16 3 48
Mid-terms 1 15 15
Assignment 1 10 10
Performance Task (Seminar) 1 10 10
Final examination 1 20 20
Toplam İş Yükü 151
Toplam İş Yükü /25(s) 6.04
Dersin AKTS Kredisi 6.04
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