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Computer chemistry

Some basic information about the module

Cycle of education: 2022/2023

The name of the faculty organization unit: The faculty Chemistry

The name of the field of study: Chemical Technology

The area of study: technical sciences

The profile of studing:

The level of study: second degree study

Type of study: full time

discipline specialities : Technology of medicinal products, Chemical analysis in industry and environment , Organic and polymer technology, Polymer materials engineering, Product and ecological process engineering

The degree after graduating from university: Master of Science (MSc)

The name of the module department : Department of Biochemistry and Bioinformatics

The code of the module: 4462

The module status: mandatory for teaching programme Technology of medicinal products, Chemical analysis in industry and environment , Organic and polymer technology, Polymer materials engineering, Product and ecological process engineering

The position in the studies teaching programme: sem: 1 / L15 / 1 ECTS / Z

The language of the lecture: Polish

The name of the coordinator: Grzegorz Fic, PhD, Eng.

office hours of the coordinator: poniedziałki 13.45-14.45 H-242 (w dn. 4.04 i 11.04: 17.00-18.00); możliwość konsultacji on-line MS Teams, po uprzednim uzgodnieniu terminu emailem

semester 1: Karol Hęclik, PhD, Eng.

semester 1: Marcin Jaromin, MSc, Eng.

semester 1: Lucjan Dobrowolski, PhD, Eng.

semester 1: Andrzej Łyskowski, PhD, Eng.

The aim of studying and bibliography

The main aim of study: The student obtains knowledge on computer-aided research in chemistry.

The general information about the module: Module is realized in the dimension 15 hours laboratory.

Teaching materials: Materiały dydaktyczne dostępne na portalu e-learningowym PRz

Bibliography required to complete the module
Bibliography used during classes/laboratories/others
1 G. Fic Instrukcje laboratoryjne do ćwiczeń z informatyki chemicznej on-line, portal e-learning PRz. 2021
2 G. Fic Informatyka Chemiczna. Materiały uzupełniajace on-line, portal e-learningowy PRz. 2020
Bibliography to self-study
1 Z.S. Hippe Zastosowanie metod sztucznej inteligencji w chemii PWN, Warszawa. 1993

Basic requirements in category knowledge/skills/social competences

Formal requirements: registration for the semester

Basic requirements in category knowledge: basic knowledge of organic chemistry, instrumental analysis, physical chemistry

Basic requirements in category skills: computer skills - MS Windows, the ability to search for information on the Internet.

Basic requirements in category social competences: Ability to work individually and in a team of 2-3 persons.

Module outcomes

MEK The student who completed the module Types of classes / teaching methods leading to achieving a given outcome of teaching Methods of verifying every mentioned outcome of teaching Relationships with KEK Relationships with PRK
01 is able to efficiently search for and retrieve information from chemical databases. laboratory test, written report K_U01+++
P7S_UW
02 is able to use specialized computer programs to perform the tasks of engineering and support research in the field of chemical technology. laboratory test, written report K_W03++
K_U07++
P7S_UW
P7S_WG

Attention: Depending on the epidemic situation, verification of the achieved learning outcomes specified in the study program, in particular credits and examinations at the end of specific classes, can be implemented remotely (real-time meetings).

The syllabus of the module

Sem. TK The content realized in MEK
1 TK01 Representation and 3D visualisation of chemical and biopolymer structures L01 MEK02
1 TK02 Chemical similarity. Structure - properties prediction. L04 MEK01 MEK02
1 TK03 Strategy of searching chemical databases L02 MEK01
1 TK04 CAOS - computer–assisted organic synthesis. Computer prediction of biodegradation pathways for chemical compounds. L03 MEK01 MEK02
1 TK05 Visualization of protein 3D structures L05 MEK02

The student's effort

The type of classes The work before classes The participation in classes The work after classes
Laboratory (sem. 1) The preparation for a test: 5.00 hours/sem.
contact hours: 15.00 hours/sem.
Finishing/Making the report: 2.00 hours/sem.
Advice (sem. 1)
Credit (sem. 1) The preparation for a Credit: 5.00 hours/sem.
The written credit: 1.00 hours/sem.

The way of giving the component module grades and the final grade

The type of classes The way of giving the final grade
Laboratory
The final grade Final grade (K): K= w L, L- positive evaluation of the lab; w - factor related to the time of credit, w= 1,0 first term, w = 0,9 second term , w = 0,8 third term.

Sample problems

Required during the exam/when receiving the credit
(-)

Realized during classes/laboratories/projects
(-)

Others
(-)

Can a student use any teaching aids during the exam/when receiving the credit : no

The contents of the module are associated with the research profile: yes

1 J. Buczkowicz; T. Drzazga; G. Fic; M. Jaromin; P. Krajewski; P. Matysik; R. Mazur; P. Milczarski; T. Sikora; M. Szeliga; D. Tyrka; M. Tyrka; E. Witkowski Selekcja genomowa pszenicy ozimej 2021