Molekuláris bionika és infobionika szakok tananyagának komplex

chemical  bonds,  covalent,  ionic  and  metallic 

bonds and Hydrogen bonds and van der Waals 

forces are summarized. 

E.

Modeling of Electron And Molecular 

Structure

Modeling  of  the  molecular  and  electron 

structure  is  presented  summarizing  different 

methods,  e.g.  MM,  Hartree-Fock,  semi-

empirical, DFT, Møller  Plesset, the used ap-

proximations  are  shown.  Furthermore  display 

options  and  methods  are  discussed  for  inor-

ganic chemistry models. 

F.

Chemical Compounds, Stoichiometry 

Compounds  and  chemical  composition  is 

introduced in this chapter, the ambiguity of the 

chemical formula is shown with stoichiometry. 

The main groups of chemical compounds and 

grouping  of  inorganic  compounds,  e.g.  salts 

are discussed. The special properties of water 

underline the importance of this compound. 

G.

Chemical Equilibria, Acid-Base Theories 

Chemical  equilibria  are  considered  in  gas-

es, acids and bases. Basic information of acid-

base  theories  is  presented:  Arrhenius  theory, 

Brønsted-Lowry theory, Lewis theory, Pearson 

theory  (HSAB),  furthermore  superacids  and 

superbases are presented. 

H.

Case Studies 

Case studies for the most important chemi-

cal  elements  are  presented  with  abundance, 

production  and  detailed  use.  The  following 

elements  are  featured  hydrogen,  oxygen,  car-

bon,  nitrogen,  sulphur,  sodium,  silicon  and 

boron.

I.

States of Matter 

The states of matter are presented in detail. 

Gas state with gas laws. Liquid state with de-

scription of the properties of liquids based on 

surface forces. Solid state with crystal lattices 

and the plasma state. 

J.

Solutions, Mixtures 

The  fundamental  properties  of  mixtures, 

e.g.  miscibility  and  solubility  are  introduced. 

Detailed description of azeotropes and eutectic 

systems  is  presented.  The  colligative  proper-

ties (lowering of vapor pressure, freezing point 

depression, boiling point elevation and osmo-

sis pressure) are presented. 

K.

Thermodynamics

A short introduction to chemical thermody-

namics via the laws of thermodynamics, defin-

ing  extensive  and  intesive  quantities  is  pre-

sented. Detailed presentation of heat, entropy, 

enthalpy,  Gibbs  free  energy  and  thus  the  no-

tion and properties of equilibrium is shown. 

L.

Electrochemistry 

The  following  themes  are  summarized  in 

this  lecture:  electrolytes,  electrochemistry, 

concentration  cells,  galvanic  cell,  electromo-

tive force, standard electrode potentials, redox 

reactions and electrolysis. 

III.

W

ORLD OF MOLECULES 

II.

O

RGANIC CHEMISTRY

A.

The structure of the molecules how we see 

(with spectroscopy) 

The  following  spectroscopic  methods  are 

presented  in  detail:  ultraviolet  spectroscopy, 

infrared spectroscopy, 

1

H-NMR spectroscopy, 

13

C-NMR  spectroscopy,  mass  spectroscopy, 

X-ray  crystallography.  Also  examples  from 

the  application  of 

1

H-NMR  spectroscopy  are 

featured.

B.

Organic compounds and nomenclature: 

why ‘organic’, conventions and rules 

The following order of names is presented 

for (organic) chemical nomenclature: additive 

names,  radiofunctional  names,  fusion  and 

Hantschz-Widman names, replacement names, 

conjuctive  names,  multiplying  names,  substi-

tutive names, substractive names, and organic 

compounds. 

C.

Chemical reaction types, energy 

involvement; reactivity and stability 

The  classification  of  reactions  is  demon-

strated: electrophilic and nucleophilic, reagent 

types  are  detailed  and  electronegativity  of 

groups is considered. 

26

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D.

A case study on the design of chemical 

reaction

The  mechanism  of  1,3-dipolar  cycloaddi-

tions  and  classification  of  dipoles  is  intro-

duced.  The  synthesis  of  several  dipoles,  type 

of 1,3-dipolar cycloadditions and synthesis of 

pyrazolo[3,4-d]pyridazines  are  featured  with 

expected and obtained regioisomers. 

E.

Computational chemistry methods 

Organic  chemical  approach  to  molecular 

modeling is presented summarizing ‘classical’ 

mechanics  methods,  quantum  mechanics 

methods. Defining basic sets, basics via exam-

ples.

F.

Reactivity 

The following properties of chemical reac-

tions  are  detailed  inductive  and  field  effect, 

resonance  and  steric  effect,  hyperconjugation 

and the energy profile of chemical reactions. 

G.

Drug research and development: some 

current aspects 

The  description  of  drug–receptor/enzyme 

interaction is the key to understand the princi-

ple  of  drug  action.  Methods  for  development 

of  new  drugs  are  e.g.  de novo  design,  SOSA 

(selective optimization of side activities), fur-

thermore the options for therapies are summa-

rized.

H.

Important hints for practices of organic 

synthesis

Laboratory equipment and parts of prepara-

tion  are  described.  The  following  processes 

and  tasks  in  the  laboratory  environment  are 

detailed: liquid-liquid extraction/washing, dry-

ing, filtration, distillation, crystallization, clas-

sification, chromatography and purification. 

I.

Explore the known information: The 

importance and illustration of the 

literature search and databases 

Useful tools and applications for retrieving 

information,  chemical  databases,  university 

databases,  free  databases,  and  protein 

databases and illustrated in detail with hands-

on screenshots. 

IV. S

UMMARY

World of molecules is a subject using bot-

tom-up approach to basic inorganic and organ-

ic  chemistry.  The  previous  subchapters  detail 

that this slide series starts at the smallest level 

of building blocks for chemical elements and 

develops step-by-step into the full description 

of states of matter through detailed description 

of the constituents of chemical compounds and 

their  rules  of  interaction  and  reaction.  Fur-

thermore, a basic introduction to nomenclature 

and organic chemistry is also presented along 

with  introductory  molecular  modeling  and 

simulation  to  understand  drug  research  tasks. 

Case  studies  and  synthetic  organic  chemistry 

laboratory  protocols  are  described.  Also,  the 

basic introduction to drug research and devel-

opment  underlines  the  need  for  us  to  better 

understand the underlying chemical principles 

to be able to enhance drug design and devel-

opment tasks. 

The main aim of this course is to introduce 

students  to  the  modern  aspects  and  uses  of 

molecules  and  through  that  the  usefulness  of 

chemistry. 

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