Dr. Harno Dwi Pranowo, M.

Si
Pusat Kimia Komputasi Indonesia-Austria (PKKIA)
Jurusan Kimia FMIPA UGM
Email: harno.pranowo@eudoramail.com
KIMIA KOMPUTASI:
Perkembangan dan Ruang Lingkupnya
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Computational Sciences : a
Tripartite Approach
Application : understanding the science
of the problem
Algorithm:
creating a mathematical representation
of problem, the mathematical model
Architecture : Choosing the right
platform (hardware) to solve the
problem
Application
(science)
Algorithm
(mathematical
model)
Architecture
(computing
environment)
Computational Chemistry
The branch of chemistry that uses computers
to generate information that is comple-
mentary to experimental data on the
structures, properties, and reactions of
substances
Mostly based on one algorithm :
Schroedingers Equation
Historically, computational chemistry has
requared use of high-performance systems
Why Computational Chemistry ?
There are many interesting problems that can be
solved using this technology that can not easily be
solved using traditional methods
Too tedious to solve problems using calculator
Too dangerous and/or expensive to try to solve
problems in the laboratory
Problems are only solvable using mathematical
techniques or model
Establish a true marriage between mathematics,
computing and science
3 istilah penting
Kimia teori : sinonim dari mekanika kuantum
Kimia komputasi : mekanika kuantum, mekanika
molekular, minimisasi, simulasi, analisis
konformasional; dalam upaya memahami dan
mempresiksi perilaku dari suatu sistem molekul
Pemodelan molekul : menyangkut kimia teori dan
teknik kimia komputasi dalam mempelajari sifat
sistem
Pengertian pemodelan molekul
Model : diskripsi ideal dari sistem atau proses
yang sering dinyatakan dalam bentuk persamaan
matematika, berfungsi sebagai fasilitas untuk
perhitungan dan presiksi
Pemodelan molekul berkait dengan cara
mendapatkan penjelasan tentang perilaku molekul
dan sistem kimia
Tiga langkah pemodelan molekul
Pemilihan model untuk menjelaskan interaksi
intra- dan antar molekul dlam sistem (secara
mekanika kuantum atau mekanika molekular)
Perhitungan (minimisasi energi, simulasi,
penentuan konformasi)
Analisis (penentuan sifat sistem, akurasi
pemodelan dll).
PEMENANG HADIAH NOBEL TAHUN 1998
BIDANG KIMIA KOMPUTASI
JOHN POPLE WALTER KOHN
Dept. of Chemistry Dept. of Physics
Northwestern University Univ. of California,
Illinois Santa Barbara
Perangkat keras (komputer)
Software (Program)
Animasi dan grafik
Biaya operasional
Teknologi informasi

DUKUNGAN PADA KIMIA KOMPUTASI
metal ion-crown ether complexes
18-crown-6 derivative, with a sodium ion
and two waters of solvation
RUANG LINGKUP KIMIA KOMPUTASI
Energi dan struktur molekul
Spektroskopi
Mekanisme reaksi
Termokimia
Muatan Atomik dan Potensial Elektrostatik
QSAR/QSPR (Quantitative Structure and
Activity Relationships)
Statistika Mekanika (Monte Carlo)
Dinamika Molekular
STRUKTUR DAN ENERGI
E
Binding
= -1699,347 kcal/mol
E
Binding
= -1685,82 kcal/mol
E
Binding
= -1686,167 kcal/mol
Stabilitas dan struktur karbokation allilik dan benzilik
Allilik
Benzilik
C1-C2 &
C2-C3 = 1,3796 A
AH
f
= 253,050 kkal/mol
E
bin
= -1307,894 kkal/mol
AH
f
= 221,939 kkal/mol
E
bin
= -1339,005 kkal/mol
H
H H
H
H
H
H H
H
H
MEKANISME REAKSI
Termokimia
Muatan atom
QSAR
Secara umum QSAR dinyatakan sebagai bentuk persamaan
linier
Aktivitas biologi = tetapan +(C
1
.P
1
) +(C
2
.P
2
) +(C
3
.P
3
) +
Log EC
50
= 0,762 (0,819) t + (0,011)MR

t = hidrofobisitas , MR = refraktivitas molar
O
H
N
OH
O
X
daerah C
daerah B
daerah A
Mekanika Molekular
post-SCF
ab initio semiempiris DFT
Metode Struktur Elektronik
Kimia Komputasi
METODE PERHITUNGAN KIMIA KOMPUTASI
Molecular Mechanics
Energy = Stretching Energy + Bending Energy +
Torsion Energy + Non-Bonded Interaction Energy
Quantum Mechanics
Shroedinger Equation
Where are the electrons and nuclei of a molecule in
space?
Configuration, conformation, size, shape, etc.
Under a given set of conditions, what are their energies?
Heat of formation, conformational stability, chemical
reactivity, spectral properties, etc.
The Schrodinger Equation for a Molecule
1927 Solvay Conference
Held in Belgium, the conference was attended by the world's most notable physicists to discuss the newly formulated quantum
theory. Of the 12 individuals cited here in History of Quantum Mechanics, only the three mathematicians were not in attendance:
William Hamilton was dead, John von Neumann did not publish his book until 1932, and David Hilbert ("physics far too difficult for
physicists") probably wasn't invited.
KARAKTER METODE KIMIA KOMPUTASI
QUANTUM MECHANICS/MOLECULAR
MECHANICS(QM/MM)

QUANTUM MECHANICS/MOLECULAR
MECHANICS(QM/MM)
PERKEMBANGAN KIMIA KOMPUTASI
JUMLAH ATOM VS CPU TIME
CPU time vs method
Experimental vs theoretical