booklet of 3rd iccst 2014

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The 3rd International Conference on Computation for Science and Technology (ICCST-3) is an international conference dedicated to promoting advances in computational methods for science and engineering. Building on the previous successful meetings, ICCST-1 (2010) in Chiang Mai-Thailand and ICCST-2 (2012) in Nigde-Turkey, this conference program aims still to further foster and stimulate international scientific exchange and collaboration. Computational method has been applied in sciences, engineering and other related disciplines, such as computational chemistry, computational physics, computational biology, computational mathematics, computational mechanics for solids and structures, computational fluid dynamics, computational heat transfer, computational inverse problem, computational meso/micro/nano mechanics, computational penetration mechanics, molecular and quantum methods, information technology, etc. By computational method, many monumental breakthrough have been achieved in science and engineering for promoting better life. In the future, we are sure that computational simulation may replace experimental (wet) work which laborious and expensive, thus computational research base-economy will be the initiator in realizing green economy. The purposes of performing ICCST-3 are still consistent with first and second conference, i.e: (i) to build and strengthening international networking between researchers, institutions as well as related industries; (ii) to share information on the recent finding in computational method-based researches; (iii) to encourage (young) scientists who work in computational method, especially for researchers in Asia-Pacific, although it is not limited. The conference cover topics of computational chemistry, computational biology, computational mathematics, computational physics, computational material sciences, computational nano-sciences, computational intelligence, computer-aided drug design, and other related topics applying computational method. The scientific program will include plenary and invited lectures to highlight some of the major developments in computational methods for science and engineering. Oral and poster presentation are the main contribution of the conference. For ICCST-3, Organizing Committee thank Chiang Mai University-Thailand; Islamic Azad University-Iran; University Sains Malaysia; Universitas Udayana-Indonesia; Ankara University-Turkey; Kastamonu University-Turkey for co-organizing the conference. We also thank Himpunan Kimia Indonesia (HKI; Indonesian Chemical Society) and Indonesian Society of Medicinal Chemistry for supporting ICCST-3. We greatly thank LPPM-ITB for financial support as well as other parties which have contributed in supporting ICCST-3. Chairman, Prof. Daryono Hadi Tjahjono

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Preface ....................................................................................................................... 1

List of Contents ......................................................................................................... 2

Complete Schedule of Conference .......................................................................... 3

Schedule of Conference ........................................................................................... 5

Tuesday, 23 September 2014 ............................................................................... 5

Grand Ball Room .............................................................................................. 5

Agung Room ..................................................................................................... 6

Batukaru Room ................................................................................................. 7

Wednesday, 24 September 2014 .......................................................................... 8

Grand Ball Room .............................................................................................. 8

Agung Room ................................................................................................... 10

Batukaru Room ............................................................................................... 11

List of Speakers ...................................................................................................... 12

List of Oral Participants .......................................................................................... 14

List of Poster Participants ...................................................................................... 18

List of Committee .................................................................................................... 21

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Monday,

22.9.2014

Abang Room

16.00-18.00 Registration T

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Grand Ball Room

08.00-08.30 Registration

08.30-09.00 Opening

Moderator: Prof. Ismail Yalcin

09.00-10.00 KS-01. Prof. Federico Gago (Alcala Univ., Spain)

10.00-10.15 Coffee break

Moderator: Prof. Habibah A. Wahab

10.15-11.15 PL-01. Prof Thierry Langer (Vienna Univ., France)

11.15-12.15 PL-02. Prof. Majid Monajjemi (IAU, Iran)

12.15-13.15 Lunch Break Poster Session

Grand Ball Room Agung Room Batukaru Room

Moderator: Assoc. Prof. Marlia Singgih Moderator: Prof. Fatma Kandermili Moderator: Prof. Dr. Slamet Ibrahim

13.15-13.45 IS-01. Prof. Sun Choi (Ewha Womans Univ., Korea)

IS-03. Prof. Naoki Yoshioka (Keio Univ., Japan)

IS-05. Dr. Arry Yanuar (Universitas Indonesia, Indonesia)

13.45-14.15 IS-02. Prof. Esin Aki (Ankara Univ., Turkey)

IS-04. Prof. Karim Zare (Shahid Beheshti Univ., Iran)

IS-06 Dr. Supat Jiranusornkul (Chiang Mai Univ., Thailand)

14.15-14.50 Oral 1: P-13, P-89, P-112 Oral 2: P-56, P-95, P-104 Oral 3: P-3, P-25, P-106

14.50-15.05 Coffee Break Poster Session

Moderator: Prof. Esin Aki Moderator: Assoc. Prof. R.E. Kartasasmita

15.05-15.35

Dinner preparation

IS-07. Assoc. Prof. Vannajan S. Lee (Malaya Univ., Malaysia)

IS-08 Prof. Sharifuddin Md. Zain (Malaya Univ., Malaysia)

15.35-16.10 Oral 4: P-10, P-26, P-93 Oral 5: P-14, P-18, P-80

16.10-16.45 Oral 6: P-68, P-71, P-109 Oral 7: P-36, P-63, P-103

19.00-21.00 Grand Ball Room: Welcome Dinner

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Grand Ball Room

Moderator: Prof. Sun Choi

08.30-09.30 P-03. Prof. Ismail Yalcin (Ankara Univ., Turkey)

09.30-10.30 P-04. Prof. Dr. Herbert Urbassek (Kaiserslautern Univ., Germany)

10.30-10.45 Coffee Break Poster Session

Grand Ball Room Agung Room Batukaru

Moderator: Assoc. Prof. Vannajan S. Lee Moderator: Dr. Supat Jiranusornkul Moderator: Assoc. Prof. Jutti Levita

10.45-11.15 IS-09. Prof. Fatma Kandemirli (Kastamonu Univ., Turkey)

IS-10. Sharon D. Bryant, Ph.D (Inte:Ligand, Austria)

IS-11. Dr. Rukman Hertadi (Institut Teknologi Bandung, Indonesia)



12.25-13.25 Lunch Break

Moderator: Assoc. Prof. I Made Agus Gelgel Wirasuta Moderator: Enade P. Istyastono, Ph.D Moderator: Dr. Can Dogan Vurdu

13.25-13.55 IS-12. Prof. Harno D. Pranowo (Gadjah Mada Univ., Indonesia)

IS-13. Prof. Roberd Saragih (Institut Teknologi Bandung, Indonesia)

IS-14. Prof. Habibah A. Wahab (USM/MIPN, Malaysia)

13.55-14.35 Oral 14 : P-114, P-122 Oral 15 : P-19, P-88, P-116 Oral 16 : P-21, P-29, P-43

14.35-14.50 Coffee Break

14.50-15.30 Announcement of Best Posters and Closing Ceremony

*) Compliment for Keynote, Plenary and Invited Speaker. Interested participants should register and submit excursion fee (50USD/person).

Thursday,

25.9.2014 08.00-14.00 Short Excursion*): Uluwatu Beach Forest, Garuda Wisnu Kencana and Farewell Lunch

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Tuesday, 23 September 2014

Place : Grand Ball Room

08.00 08.30 Registration

08.30 09.00 Opening of the Conference

09.00 10.00 Moderator : Prof. Ismail Yalcin Keynote Speaker : Prof. Federico Gago Bridging The Experiment-Theory Gap in Pharmacology through Computation

10.00 10.15 Coffee Break Poster Session

10.15 11.15 Moderator : Prof. Habibah A. Wahab Plenary Speaker 1 : Prof. Thierry Langer Pharmacophores and Their Efficient Use in Lead Discovery and Optimization

11.15 12.15 Moderator : Prof. Habibah A. Wahab Plenary Speaker 2 : Prof. Majid Monajjemi BnNn (Rotor) and BN

(-, 0, +) B (stator) as a Detector for Biological Molecules: A Quantum Rotatory System in an IR Region

12.15 13.15 Lunch Poster session

Moderator : Assoc. Prof. Marlia Singgih

13.15 13.45 Invited Speaker 1 : Prof. Sun Choi Molecular Modeling and Computer-Aided Drug Discovery of Adenosine Receptor using Multiple Receptor Conformations and Network Analysis

13.45 14.15 Invited Speaker 2 : Prof. Esin Aki Anticancer Drug Design Studies using Molecular Modeling Techniques

ORAL SESSION

14.15 14.50 Oral P-13 : Tugba Ertan-Bolelli Molecular Docking Studies on Human Glutathione S-transferase Enzyme (hGSTP1-1) Oral P-89 : Muhammad Sulaiman Zubair Cembranoid Diterpenes as Antitumor : Molecular Docking Study to Several Protein Receptor Targets Oral P-112 : Fauzan Zein Toxicity Prediction of meso-5,15-di[3,4-bis(carboxymethylenoxy)phenyl] porphyrin and meso-5,15-di[3,4-bis(carboxymethylenoxy)phenyl],10,20-diphenyl porphyrin

14.50 15.05 Coffee break / Poster session

19.00 21. 00 Welcome Dinner

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Place : Agung Room

Moderator : Prof. Fatma Kandermili

13.15 13.45 Invited Speaker 3 : Prof. Naoki Yoshioka Synthesis of Porphyrin Dyes with Different meso-Substituent and their Application for DSSC

13.45 14.15 Invited Speaker 4 : Prof. Karim Zare Complexation Thermodynamics of Dioxovanadium(V) by p-Sulphonato-calix[6]arene in Aqueous Solution

ORAL SESSION

14.15 14.50 Oral P-56 : Enggar Alfianto Acceleration of Norm-conserving Pseudopotential Plane-Wave-Based DFT Calculation on GPU using CUDA

Oral P-95 : Iltizam Nasrullah Prediction of Hazard Identification and Chracterization of Several Compounds Used as Food Additives Applying In Silico Method

Oral P-104 : Burak Kandemirli Theoretical Calculations of The pKa Values of Glyciene, Cysteine, Proline, and Selenocysteine

14.50 15.05 Coffee Break Poster session

Moderator : Prof. Esin Aki

15.05 15.35 Invited Speaker 7 : Assoc. Prof. Vannajan S. Lee Designed Ankyrin-Repeat Protein for Viral Assembly Interruption

ORAL SESSION

15.35 16.10 Oral P-10 : Muchtaridi Potential Activity of Some Herbal Compounds as Neuraminidase Inhibitors Based on Molecular Modelling Studies

Oral P-26 : Widya Dwi Aryati AutoDock Vina Parameter Optimization for Virtual Screening Validation of HIV-1 Integrase Using A Directory of Useful Decoys Database Oral P-93 : Siripat Chaichit Binding Models of Polyphenols to Cytochrome P450 2C9: A Molecular Docking Study

16.10 16.45 Oral P-68 : Muhammad Arba Investigation of Cationic Porphyrin-Anthraquinone as Novel Potential Hsp90 Inhibitor: A Computational Study

Oral P-71 : Rifky Syariati Modeling of Tunneling Field-Effect Transistor (TFET) Based on Strained Armchair Graphene Nanoribbons (AGNRs)

Oral P-109 : Irwansyah Construction of Theta-cyclic Codes Over an Algebra of Order 4

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Place : Batukaru Room

Moderator : Prof. Dr. Slamet Ibrahim Surantaatmadja

13.15 13.45 Invited Speaker 5 : Dr. Arry Yanuar Virtual Screening of Indonesian Herbal Database (HerbalDB) to HIV-1 Target Proteins

13.45 14.15 Invited Speaker 6 : Dr. Supat Jiranusornkul Molecular Models for Prediction of Estrogenic Binding Activity of Cissus quadrangularis Extracts

ORAL SESSION

14.15 14.50 Oral P-3 : Jutti Levita Inhibitors of Tyrosinase Enzyme and Alpha-Melanocyte Stimulating Hormone from Zingiberaceae plants for Depigmentation Agents Discovery

Oral P-25 : Zeta Tamimi In Silico Analysis of Sea Cucumber Bioactive Compounds Mechanism as Anti-Breast Cancer Activity Using AutoDock and Vina

Oral P-106 : Serap Yilmaz Computational Drug Design Studies for Multidrug Resistance AcrAB-TolC Efflux Pump Inhibitors on Escherichia Coli

14.50 15.05 Coffee Break Poster session

Moderator : Assoc Prof. Rahmana Emran Kartasasmita

15.05 15.35 Invited Speaker 8 : Prof. Sharifuddin Md Zain Improving The Binding of Ankyrin on the Envelope Protein of Dengue Virus Type II by Computational Alanine Scanning on Important Residues

ORAL SESSION

15.35 16.10 Oral P-14 : Maywan Hariono Computational Design of Dengue Type-2 NS2B/NS3 Protease Inhibitor: 2D/3D QSAR of Quinoline and its Molecular Docking Studies Oral P-18 : Didik Utomo Development of Indonesian Database for Drug Discovery (ID3) Oral P-80 : Wei Lim Chong Computational Designing Ankyrin that Recognises Envelope Protein of Dengue Virus II from MD Simulations

16.10 16.45 Oral P-36 : Afsaneh Faridchehr Nano Biotechnology Survey of Anticancer Properties on Durian Fruit Using Ab-Initio Methods

Oral P-63 : Zohreh Yousefian Molla NMR Shielding and Thermodynamic DFT Studies of Solvent Effect on Boron Nano Cones of BN-X Complexes, (X=Arginine, Glutamine, Methionine)

Oral P-103 : Akbar Elsagh The Interaction of Single Walled Carbon Nanotube (Swcnt) with Phospholipids of Skin Membrane : In Point View of Solvent Effect

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Wednesday, 24 September 2014


Moderator : Prof. Sun Choi

08.30 09.30 Plenary Speaker 3 : Prof. Ismail Yalcin Computer Aided Molecular Modeling of The Binding Site and GSH Conjugation Features of The New Human GST P1-1 Inhibitors

09.30 10.30 Plenary Speaker 4 : Prof. Dr. Herbert Urbassek Enhancing Protein Adsorption Simulations by Accelerated Molecular Dynamics

10.30 10.45 Coffee Break Poster Session

Moderator : Assoc. Prof. Vannajan S. Lee

10.45 11.15 Invited Speaker 9 : Prof. Fatma Kandermirli The Quantum Chemical Studies on Inhibition Effect of Glycine and Tyrosine on Metal Corrosion in Acid Solutions

ORAL SESSION

11.15 11.50 Oral P-7 : Can Dogan Vurdu Investigation of H(2H) -- Pt(111) Interaction System: Using Density Functional Method Oral P-11 : Muhammet Serdar Cavus Determination of Potential Energy Surface of Interaction of H (2H) with Al(111) Using Density Functional Methods

Oral P-23 : Paulus Himawan Surface Interaction between Ethylene, Hydroxide Ion, and Titanium Dioxide Anatase (001): A First Principle Density Functional Theory Study

11.50 12.25 Oral P-70 : Novriana Sumarti Numerical Analysis on The Stability Behavior of a Dynamical System on The Deposit and Loan of a Bank Oral P-83 : Dea Daniella Wangsawijaya Finite Volume Method for Two-Dimensional Steady, Incompressible, and Viscous Cavity Flow Oral P-91 : Intan Muchtadi Alamsyah Implementation of Finite Field Arithmetic Operations for Polynomial and Normal Basis Representations

12.25 13.25 Lunch

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Moderator : Assoc Prof. I Made Agus Gelgel Wirasuta

13.25 13.55 Invited Speaker 12 : Prof. Harno D. Pranowo Modeling of Some Cation-18-Crown Ether Complexes: From Semi-Empirical Method to Density Functional Theory

13.55 14.20 Oral P-114 : Lilin Lalita Structural Study of Chalcogenide Material Ge-Te-Ga using Ab Initio Molecular Dynamics Oral P-122 : Fergyanto E. Gunawan A Frequency Domain Inverse Method for Dynamic Force Reconstruction

14.20 14.35 Closing Preparation

14.35 14.50 Coffee Break

14.50 15.30 Announcement of Best Posters and Closing Ceremony

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Place : Agung Room

Moderator : Dr. Supat Jiranusornkul

10.45 11.15 Invited Speaker 10 : Sharon D. Bryant, Ph.D Advanced Pharmacophores in Drug Discovery

ORAL SESSION

11.15 11.50 Oral P-31 : La Ode Aman QSAR Study of Quinazoline Derivatives as Anti Cancer Agent Oral P-76 : Murat Alper Basaran The Structure Toxicity Relationships for Para-Substituted Phenols on Tetrahymena Pyriformis Oral P-92 : Pathomwat Wongrattanakamon Prediction of Modulatory Effects of Flavonoids on P-glycoprotein by Multiple Linear Regression Analysis

11.50 12.25 Oral P-24 : Rezi Riadhi Syahdi Database of Compounds from Indonesia Sea Cucumbers Oral P-97 : Andry Alamsyah Reducing Computational Complexity of Network Analysis using Graph Compression Method for Brand Awareness Effort Oral P-111 : Rudy Agustriyanto Model Identification of Continuous Fermentation under Noisy Measurements

12.25 13.25 Lunch

Moderator : Enade P. Istyastono, Ph.D.

13.25 13.55 Invited Speaker 13 : Prof. Roberd Saragih Computation Problems in Model Order Reduction in Bilinear System

13.55 14.35 Oral P-19 : Reza Rasoolzadeh Nanobiological Studies on Drug Design by MM/QM Methods

Oral P-88 : Chai Fung Chin Epitope Mapping of Salmonella enterica serovar Typhi Hemolysin E (HlyE) Using Combinatorial Phage DisplayTechnology and Bioinformatics Tools

Oral P-116 : Ezatul Ezleen Kamarulzaman Hits To Lead Identification of Potential Malaysian Plants for Anti-Dengue Protease Inhibitors


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Place : Batukaru Room

Moderator : Assoc. Prof. Jutti Levita

10.45 11.15 Invited Speaker 11 : Dr. Rukman Hertadi Estimating Factors Determining Halotolerant Property of Bacteria and Proteins : Bioinformatics and Molecular Dynamics Simulation Studies

ORAL SESSION

11.15 11.50 Oral P-20 : Kai Sing Yong Docking of Dengue NS2B-NS3 Protease with Murraya koenigii Oral P-79 : Fikry Awaluddin Molecular Docking Studies of Flavonoids of Noni Fruit (Morinda citrifolia L) to Peroxisome Proliferator-Activated Receptor - Gamma (PPAR) Oral P-113 : Suriyati Mohamad Molecular Modelling as A Proof Of Concept for In Vitro Anti-Tuberculosis Activitty of Eurycoma Longifolia

11.50 12.25 Oral P-77 : Vertika Gautam Computational Alanine Scanning Mutagenesis: Characterizing The hotspots of Kinase and Ankyrin Repeat Complex Oral P-81 : Hana Abdul Molecular Dynamics Simulation on Designed Antibodies of HIV-1 Capsid Protein (P24) Oral P-115 : Rina Herowati Interaction Study of Acalypha indicas Chemical Constituents and Cyclooxygenase-2

12.25 13.25 Lunch

Moderator : Dr. Can Dogan Vurdu

13.25 13.55 Invited Speaker 14 : Prof. Habibah A. Wahab Insight of Drug-Target Mechanisms from Molecular Dynamics Simulations

13.55 14.35 Oral P-21 : Jamshid Mehrzad Determination of Body Temperature Based on Potential Energy Variations of Proteins : A Computational Study

Oral P-29 : Farnoush Naghsh Nano Drug Delivery Study of Anticancer Properties on Ginger using QM/MM Methods Oral P-43 : Hassan Rahmati Kukandeh Build and Quantumic Study of Flat Nanocapacitors with Graphene & BN Plates to Increasing Capacity


List of Sp

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1. Keynote Speaker Federico Gago Bridging The Experiment-Theory Gap in Pharmacology through Computation

2. Plenary Speaker 1 Thierry Langer Pharmacophores and their Efficient Use in Lead Discovery and Optimization

3. Plenary Speaker 2 Majid Monajjemi BnNn (Rotor) and BN

(-, 0, +) B (stator) as a Detector for Biological Molecules: A Quantum Rotatory System in an IR Region

4. Plenary Speaker 3 Ismail Yalcin, Tugba Ertan-Bolelli, Yaman Musdal, Kayhan Bolelli, Serap Yilmaz, Yasemin Aksoy, Bengt Mannervik, Ilkay Yildiz, Esin Aki-Yalcin Computer Aided Molecular Modeling of the Binding Site and GSH Conjugation Features of the New Human GST P1-1 Inhibitors

5. Plenary Speaker 4 Herbert M. Urbassek, Christian Mcksch Enhancing Protein Adsorption Simulations by Accelerated Molecular Dynamics

6. Invited Speaker 1 Yoonji Lee, Lak Shin Jeong, Changbong Hyeon, Sun Choi Molecular Modeling and Computer-Aided Drug Discovery of Adenosine Receptor using Multiple Receptor Conformations and Network Analysis

7. Invited Speaker 2 Esin Aki, Tugba Ertan-Bolelli, Kayhan Bolelli, Serap Yilmaz, Ozum Ozturk, Tugba Taskin-Tok, Andry Nur Hidayat, Ilkay Yildiz, Ismail Yalcin Anticancer Drug Design Studies using Molecular Modeling Techniques

8. Invited Speaker 3 Yuta Negishi, Yohei Miura, Naoki Yoshioka Synthesis of Porphyrin Dyes with Different meso-Substituent and Their Application for DSSC

9. Invited Speaker 4 Solmaz Nasirvand Shaker, Karim Zare Complexation Thermodynamics of Dioxovanadium(V) by p-Sulphonato-calix[6]arene in Aqueous Solution

10. Invited Speaker 5 Arry Yanuar Virtual Screening of Indonesian Herbal Database (HerbalDB) to HIV-1 Target Proteins

11. Invited Speaker 6 Supat Jiranusornkul, P. Thananyaphokin, C. Kraunuan, J. Ruangsuriya, C. Saenjum, S. Charumanee Molecular Models for Prediction of Estrogenic Binding Activity of Cissus quadrangularis Extracts

12. Invited Speaker 7 Vannajan S. Lee, Tanchanok Wisitponchai, Wei Lim Chong, Sharifuddin Md. Zain, Warachai Praditwongwan, Somphot Saoin, Sawitree Nangola, Chatchai Tayapiwatana Designed Ankyrin-Repeat Protein for Viral Assembly Interruption

13. Invited Speaker 8 Wei Lim Chong, Sharifuddin M. Zain, Noorsaadah Abd. Rahman, Rozana Othman, Piyarat Nimmanpipug, Tanchanok Wisitponchai, Chatchai Tayapiwatana, Vannajan Sanghiran Lee Improving the Binding of Ankyrin on The Envelope Protein of Dengue Virus Type II by Computational Alanine Scanning on Important Residues

14. Invited Speaker 9 Fatma Kandermirli, Mohammed A. Amin, Ghaidaa S. Al-Osaimi, Murat Saracoglu, Can Doan Vurdu The Quantum Chemical Studies on Inhibition Effect of Glycine and Tyrosine on Metal Corrosion in Acid Solutions

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15. Invited Speaker 10 Sharon D. Bryant Advanced Pharmacophores in Drug Discovery

16. Invited Speaker 11 Rukman Hertadi, Mukhamad Asyari, Dedi Agus Setiawan, Fadli Ramadhan, Mei Pakpahan Estimating Factors Determining Halotolerant Property of Bacteria and Proteins : Bioinformatics and Molecular Dynamics Simulation Studies

17. Invited Speaker 12 Harno D. Pranowo, S. Hadisaputra, R. Armunanto Modeling of Some Cation-18-Crown Ether Complexes: From Semi-Empirical Method to Density Functional Theory

18. Invited Speaker 13 Roberd Saragih Computation Problems in Model Order Reduction in Bilinear System

19. Invited Speaker 14 Habibah A. Wahab Insight of Drug-Target Mechanisms from Molecular Dynamics Simulations

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1. P-3 Karina Muthia, Fride Rindu Alami, Nyi Mekar Saptarini, Jutti Levita Inhibitors of Tyrosinase Enzyme and Alpha-Melanocyte Stimulating Hormone from Zingiberaceae Plants for Depigmentation Agents Discovery

2. P-7 Can D. Vurdu, M. Serdar Cavus, Fatma Kandemirli Investigation of H(2H) -- Pt(111) Interaction System: Using Density Functional Methods

3. P-10 M. Muchtaridi, Ady Aliyudin, Holis A. Holik Potential Activity of Some Herbal Compounds as Neuraminidase Inhibitors Based on Molecular Modelling Studies

4. P-11 M. Serdar Cavus, Can D. Vurdu, Fatma Kandemirli Determination of Potential Energy Surface of Interaction of H (2H) with Al(111) using Density Functional Methods

5. P-13 Tugba Ertan-Bolelli, Ismail Yalcin, Yaman Musdal, Kayhan Bolelli, Serap Yilmaz, Ozum Ozturk, Yasemin Aksoy, Bengt Mannervik, Ilkay Yildiz, Esin Aki-Yalcin Molecular Docking Studies on Human Glutathione S-transferase Enzyme (hGSTP1-1)

6. P-14 Maywan Hariono, Ezatul E. Kamarulzaman, Habibah A. Wahab Computational Design of Dengue Type-2 NS2B/NS3 Protease Inhibitor: 2D/3D QSAR of Quinoline and its Molecular Docking Studies

7. P-18 Didik H. Utomo, Marselina I. Tan, Rukman Hertadi, Zeily Nurachman Development of Indonesian Database for Drug Discovery (ID3)

8 P-19 M. Mousavi, R. Rasoolzadeh Nanobiological Studies on Drug Design by MM/QM Methods

9. P-20 Kai Sing Yong, Sy Bing Choi, Habibah A. Wahab Docking of Dengue NS2B-NS3 Protease with Murraya koenigii

10. P-21 Jamshid Mehrzad, Mahdieh Mohammaditabr Determination of Body Temperature Based on Potential Energy Variations of Proteins : A Computational Study

11. P-23 Paulus Himawan, Ganes Shukri, Mohammad Kemal Agusta, Hermawan K. Dipojono, Nugraha Surface Interaction between Ethylene, Hydroxide Ion, and Titanium Dioxide Anatase (001): A First Principle Density Functional Theory Study

12. P-24 Rezi Riadhi Syahdi, Arry Yanuar, Zeta Tamimi Database of Compounds from Indonesia Sea Cucumbers

13. P-25 Arry Yanuar, Yasman, Rezi Riadhi S., Zeta Tamimi In Silico Analysis of Sea Cucumber Bioactive Compounds Mechanism as Anti-Breast Cancer Activity using AutoDock and Vina

14. P-26 Arry Yanuar, Rezi Riadhi S., Widya Dwi A. AutoDock Vina Parameter Optimization for Virtual Screening Validation of HIV-1 Integrase using A Directory of Useful Decoys Database

15. P-29 Farnoush Naghsh Nano Drug Delivery Study of Anticancer Properties on Ginger using QM/MM Methods

16. P-31 La Ode Aman, Widisusanti Abdulkadir QSAR Study of Quinazoline Derivatives as Anti Cancer Agent

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17. P-36 Afsaneh Faridchehr Nano Biotechnology Survey of Anticancer Properties on Durian Fruit using Ab-Initio Methods

18. P-43 Hassan Rahmati Kukandeh Build and Quantumic Study of flat nanocapacitors with Graphene & BN Plates to increasing capacity

19. P-56 F. Fathurrahman, E. Alfianto, H. K. Dipojono, M. A. Martoprawiro Acceleration of Norm-Conserving Pseudopotential Plane-Wave-Based DFT Calculation on GPU using CUDA

20. P-63 Nasim Shadmani, Karim Zare, Zohreh Yousefian Thermodynamic Studies of p-Sulfonatocalix[4]arene and W (VI) Complex in Aqueous

Solution 21. P-68 Muhammad Arba, Maria I. Iwo, Rahmana E. Kartasasmita, Daryono H. Tjahjono

Investigation of Cationic Porphyrin-Anthraquinone as Novel Potential Hsp90 Inhibitor: A Computational Study

22. P-70 Novriana Sumarti, Hamzah Fansuri Numerical Analysis on The Stability Behavior of a Dynamical System on The Deposit and Loan of A Bank

23. P-71 Rifky Syariati, Endi Suhendi, Fatimah Arofiati Noor, Khairurrijal Modeling of Tunneling Field-Effect Transistor (TFET) Based on Strained Armchair Graphene Nanoribbons (AGNRs)

24. P-76 M. Alper Baaran, Gkhan Sayiner, Can D. Vurdu, M. Serdar Cavus, Fatma Kandemirli The Structure Toxicity Relationships for Para-Substituted Phenols on Tetrahymena Pyriformis

25. P-77 Vertika Gautam, Wei Lim Chong, Sharifuddin M. Zain, Noorsaadah Abd. Rahman, Vannajan Sanghiran Lee Computational Alanine Scanning Mutagenesis: Characterizing the Hotspots of Kinase and Ankyrin Repeat Complex

26. P-79 Fikry Awaluddin, Andrianopsyah Mas Jaya Putra, Supandi

Molecular Docking Studies of Flavonoids of Noni Fruit (Morinda citrifolia L.) to Peroxisome Proliferator-Activated Receptor - Gamma (PPAR)

27. P-80 Wei Lim Chong, Sharifuddin M. Zain, Noorsaadah Abd. Rahman, Rozana Othman, Shatrah Binti Othman, Piyarat Nimmanpipug, Chatchai Tayapiwatana, Vannajan Sanghiran Lee Computational Designing Ankyrin that Recognises Envelope Protein of Dengue Virus II from MD Simulations

28. P-81 Hana Atiqah Abdul Karim, Chatchai Tayapiwatana, Piyarat Nimmanpipug, Sharifuddin Md. Zain, Noorsaadah Abdul Rahman, Vannajan Sanghiran Lee Molecular Dynamics Simulation on Designed Antibodies of HIV-1 Capsid Protein (p24)

29. P-83 Dea Daniella Wangsawijaya, Yohanes Bimo Dwianto, M. Agoes Moelyadi Finite Volume Method for Two-Dimensional Steady, Incompressible, and Viscous Cavity Flow

30. P-88 Chai Fung Chin, Eugene Boon Beng Ong, Asma Ismail, Theam Soon Lim Epitope Mapping of Salmonella enterica serovar Typhi Hemolysin E (HlyE) using Combinatorial Phage Display Technology and Bioinformatics Tools

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31. P-89 Muhammad S. Zubair, Khalid O Al-Footy, Walied M. Alarif, Ahmed Abdel-Lateef, Seif-Eldin N. Ayyad, Abdullah M. Asiri

Cembranoid Diterpenes as Antitumor : Molecular Docking Study to Several Protein Receptor Targets

32. P-91 Mirza Maulana, Wenny Franciska Senjaya, Budi Rahardjo, Intan Muchtadi-Alamsyah, Marisa W. Paryasto Implementation of Finite Field Arithmetic Operations for Polynomial and Normal Basis Representations

33. P-92 P. Wongrattanakamon, P. Nimmanpipug, S. Jiranusornkul Prediction of Modulatory Effects of Flavonoids on P-glycoprotein by Multiple Linear Regression Analysis

34. P-93 S. Chaichit, D. Hongwiset, S. Jiranusornkul Binding Models of Polyphenols to Cytochrome P450 2C9: A Molecular Docking Study

35. P-95 Iltizam Nasrullah, Rahmana Emran Kartasasmita, Sophi Damayanti Prediction of Hazard Identification and Characterization of Several Compounds Used as Food Additives Applying In Silico Methods

36. P-97 Andry Alamsyah, Yahya Peranginangin, Budi Rahardjo, Intan Muchtadi-Alamsyah Reducing Computational Complexity of Network Analysis using Graph Compression Method for Brand Awareness Effort

37. P-103 Akbar Elsagh The Interaction of Single Walled Carbon Nanotube (SWCNT) with Phospholipids of Skin Membrane: in Point View of Solvent Effect

38. P-104 Burak Kandemirli, Can Doan Vurdu, M. Serdar avu Theoretical Calculations of The pKa Values of Glyciene, Cysteine, Proline and Selenocysteine

39. P-106 Serap Yilmaz, Tugba Ertan-Bolelli, Kayhan Bolelli, Ozum Ozturk, Sanaz Ataei, Ilkay Yildiz, Esin Aki-Yalcin, Ismail Yalcin Computational Drug Design Studies for Multidrug Resistance AcrAB-TolC Efflux Pump Inhibitors on Escherichia coli

40. P-109 Irwansyah, Intan Muchtadi Alamsyah, Ahmad Muchlis, Aleams Barra, Djoko Supriyanto Construction of -Cyclic Codes over an Algebra of Order 4

41. P-111 Rudy Agustriyanto Model Identification of Continuous Fermentation under Noisy Measurements

42. P-112 Fauzan Zein Muttaqin, Slamet Ibrahim, Abdul Muthalib, Daryono H. Tjahjono Toxicity Prediction of Meso-5,15-di[3,4-bis(carboxymethylenoxy)phenyl] Porphyrin and Meso-5,15-di[3,4-bis(carboxymethylenoxy)phenyl],10,20-diphenyl Porphyrin

43. P-113 Suriyati Mohamad, Habibah A. Wahab, Muhammad Yusuf, Ezatul Ezleen Kamarulzaman, Thaigarajan Parumasivam Molecular Modelling as A Proof of Concept for In Vitro Anti-Tuberculosis Activity of Eurycoma Longifolia

44. P-114 L. Lalita, H.K. Dipojono, M.A.Martoprawiro Structural Study of Chalcogenide Material Ge-Te-Ga using Ab Initio Molecular Dynamics

45. P-115 Rina Herowati, Demetria Ulin, Gunawan Pamudji Widodo Interaction Study of Acalypha indicas Chemical Constituents and Cyclooxygenase-2

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46. P-116 Ezatul Ezleen Kamarulzaman, Habibah A. Wahab Hits To Lead Identification of Potential Malaysian Plants for Anti-Dengue Protease Inhibitors

47. P-122 Fergyanto E. Gunawan A Frequency Domain Inverse Method for Dynamic Force Reconstruction

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1. P-5 Mahmut Gr, Can Doan Vurdu, M. Serdar avu, Gkhan Sayiner, Fatma Kandemirli Theoretical UV Study Azo-Ester Derivatives

2. P-6 Halit Mulu, Can Doan Vurdu, Gkhan Sayiner, Fatma Kandemirli Synthesis and Theoretical Study of Thiadiazole Derivatives

3. P-12 Kayhan Bolelli, smail Yalcin, Tugba Ertan-Bolelli, Serap Yilmaz, Ozum Ozturk, Ilkay Yildiz, Esin Aki-Yalcin Pharmacophore Identification Analysis hGST P1-1 Enzyme Inhibitory Active Benzazole Derivatives

4. P-15 Glhan Turan-Zitouni, Zafer Asm Kaplanckl, Ahmet zdemir, Leyla Yurtta, zgr Devrim Can, mide Demir zkay Synthesis and Pharmacological Activity Evaluation of Some New Acetic Acid Derivatives on Central Nervous System

5. P-22 Wahyu Fitriana, Achmad Fahry, Arry Yanuar Stability of Analogues Triclosan in Varied Temperatures through MM-PBSA Calculations

6. P-28 Takatada Saito, Saiga Tajima, Youhei Miura, Naoki Yoshioka Computational Study and Magneto-Structual Correlation in the Crystal of Nitronyl Nitroxide Derivative Having Thiadiazolo Moiety

7. P-34 Nursamsiar, Slamet Ibrahim, Daryono Hadi Tjahjono Absorption, Distribution and Toxicity Prediction of Curculigoside A and its Derivatives

8. P-35 Behnaz Bonsakhteh Nano Drug Delivery Study of Anticancer Properties of Some Effective Molecules on Jackfruit: Using ab initio & QM/MM Methods

9. P-37 Elaham Shabanzadeh, Mohammad Mahmoodi Hashemi Blood Sugar-lowering Properties of Hydraulic Extract of Cotton Boll using Nano Drug Delivery

10. P-38 Roghieh Tarlani Bashiz, Mohammad Mahmoodi Hashemi Investigation of Tautomeric Amide-imide Sulfonamide Antibiotic Drugtarget Interactions using Nano Biotechnology

11. P-39 Ida Musfiroh, Ita Puspitasari, Ahmad Muhtadi, R.E Kartasasmita, Slamet Ibrahim Acetylation of Asiatic Acid and Its ADMET Prediction

12. P-40 Nayyer.T. Mohammadian Gas Molecule and Cation Adsorption on Carbon Nanotubes

13. P-41 Fatemeh Alemi Tameh, Mohammad Mahmoodi Hashemi Monte Carlo Simulation of Magnetic Nanoparticles Such As Fe3O4 and Fe2O3 : Using Catalysts in Synthesis of Some Heterocyclic Compounds for Multicomponent Reactions

14. P-42 Zahra Felegari Harmonic Linear Combination and Normal Mode Analysis of Some Nanostructures

15. P-45 Lina Nurfadhila, Nursamsiar, Iman S. Pratama, Aiyi Asnawi Study on CCR5 Receptor Antagonists as an Anti-Prostate Cancer: Inhibition Activity, QSAR, and Molecular Docking

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16. P-46 Tasia Amelia, Dina Pratiwi, Romsiah In Silico Study of The Components of Eleutherine americana MERR. on Human Estrogen Reseptor Alpha as Potential Anti-Breast Cancer

17. P-49 Sandra Megantara, Jutti Levita, Slamet Ibrahim In Silico Study of Andrographolide, Neoandrographolide and Andrograpanin as Protease Inhibitors for Antimalarial Drug Discovery

18. P-50 Ruslin, Rahmana Emran Kartasasmita, Marlia Singgih Wibowo, Slamet Ibrahim Molecular Docking of Leonurine and Its Derivatives on Phospodiesterease-5

19. P-52 Enade P. Istyastono, Yulia Anita, Andini Sundowo Computer-aided Structure-based Design of 3,3'-Diallyl-[1,1'-biphenyl]-4,4'-diol Analogs as Potential Ligands for Estrogen Receptor Alpha

20. P-57 Akbar Mehrabi Nejad DFT Study and Monte Carlo Simulation of Local Nano Chemical Cells

21. P-58 Yee Siew Choong, Nik Nur Syazana bt Nik Mohamed Kamal, Theam Soon Lim, Gee Jun Tye Molecular Modelling of Methadone in CYP2B6, CYP2D6 and CYP3A4

22. P-64 Asmiyenti Djaliasrin Djalil, Susanti Electronic Spectra Prediction of mesoTetraphenylchlorin and meso-Tetraphenylporphine

23. P-65 Mohammad S. Khalilimofrad Features of Parametric Point NMR of Medicinal drug Implantation on Carbon Nanotube by DFT

24. P-82 Murat Saracoglu, Fatma Kandemirli, Mohammed A. Amin, Can Dogan Vurdu, Muhammet Serdar Cavus The Quantum Chemical Calculations of Some Thiazole Derivatives

25. P-84 Hubbi Nashrullah Muhammad, Sophi Damayanti, Daryono Hadi Tjahjono Interactions of Porphyrin-Acridine Hybrids to DNA Duplexes and Quadruplex

26. P-85 Endi Suhendi, Rifky Syariati, Fatimah A. Noor, Neny Kurniasih, Khairurrijal Modeling of Dirac Electron Tunneling Current in Bipolar Transistor Based on Armchhair Graphene Nanoribbon using a Transfer Matrix Method

27. P-87 Rimadani Pratiwi, Slamet Ibrahim, Daryono Hadi Tjahjono Complexes Formation of Porphyrin Derivatives with Lead: Preliminary Computational Study of Porphyrin as Analytical Reagent

28. P-103 Akbar Elsagh, Karim Zare NBO, NQR, and NMR Investigation of Calix-Aren Family in Point View of Nano-drug Delivery: A Monte Carlo and QM/MM Study

29. P-110 Ozum Ozturk, Esin Aki-Yalcin, Tuba Ertan-Bolelli, Kayhan Bolelli, Serap Yilmaz, lkay Yildiz, smail Yalcin Common Feature Pharmacophore Generation of Neurokinin-1 Receptor Antagonists

30. P-118 Fransiska Kurniawan, Rahmana E. Kartasasmita, Daryono Hadi Tjahjono Pyrazolylporphyrin Derivatives as New Potential Ligand for Melanoma Cancer Radiopharmaceutical Kit: In Silico Study

31. P-119 Firdayani, Arry Yanuar, Ade Arsianti, Churiyah Virtual Screening of Quinone Compounds in order to Design A Potential Drug Candidate as Antihepatitis B Agent

32. P-120 Elrade Rofaani, Rian Triana, Firdayani, Chaidir Molecular Modelling Study of Catechin and Its Derivatives into Reverse Transcriptase HIV-1

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33. P-121 Andri Septian, Andhika B. Mahardhika, Kusnandar Anggadiredja, Sophi Damayanti Hybrid of Tacrine and AZD3839 as Multi Target Directed Ligands in Treatment of Alzheimer's Disease using In Silico

34. P-123 Susi Kusumaningrum, Soleh Kosela, Wahono Sumaryono, Emil Budianto, Alfan Danny Arbianto Modification Structure and Virtual Screening of Naphthoquinone Derivatives using Molegro Virtual Docker on Polo-like Kinase 1 as Anticancer Agent

35. P-124 Arjon Turnip, Dwi Esti Kusumandari Artifacts Removal of EEG Signals using Adaptive Principal Component Analysis

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Honorary Advisory Board

Rector of ITB Vice Rector for Research and Innovation of ITB

Advisory Board

Prof. Hermawan K. Dipoyono (ITB, Indonesia) Prof. Ismail Yalcin (Ankara Univ., Turkey) Assoc. Prof. Muhamad A. Martoprawiro (HKI, Indonesia) Prof. Majid Monajjemi (IAU, Iran) Prof. Slamet Ibrahim S. (ITB, Indonesia) Prof. Umar Anggara Jenie (Perakmi, Indonesia) Prof. Abdolhossein Rustaiyan (IAU, Iran) Prof. Norio Matsushima (Sapporo Medical Univ., Japan) Prof. Khairurrijal (ITB, Indonesia) Prof. Fatma Kandermili (Kostamonu Univ, Turkey) Prof. Naoki Yoshioka (Keio Univ., Japan) Prof. Hashem Rafii Tabar (ISTM, Iran) Prof. Morakot Sukchotiratana (Chiang Mai Univ., Thailand) Prof. Supot Hannongbua (Chulalongkorn University, Thailand) Prof. Daryono H. Tjahjono (ITB, Indonesia)

International Organizing Committee

Prof. Majid Monajjemi (IAU, Iran) Prof. Esin Aki (Ankara Univ., Turkey) Prof. Daryono Hadi Tjahjono (ITB, Indonesia) Prof. Habibah A. Wahab (USM, Malaysia) Assoc. Prof. Vannajan S. Lee (UM, Malaysia) Prof. Fatma Kandemirli (Kastamonu Univ., Turkey) Prof. Sharifuddin Md. Zain (UM, Malaysia)

Scientific Committee

Prof. Khairurrijal (ITB, Indonesia; Chair) Assoc. Prof. Vannajan S. Lee (UM, Malaysia) Assoc. Prof. Rahmana E. Kartasasmita (ITB, Indonesia) Prof. Mohammad Reza Gholami (Sharif Univ. Tech., Iran) Prof. Siswandono (Airlangga Univ., Indonesia) Prof. Harno D. Pranowo (Gadjah Mada Univ., Indonesia) Prof. Karim Zare (Shahid Beheshti Univ., Iran) Prof. Roberd Saragih (ITB, Indonesia) Prof. Janez Mavri (Nat. Inst. Chem., Slovenia)

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Assoc. Prof. Arry Yanuar (Perakmi, Indonesia) Prof. Vildan Adar (Hacettepe Univ, Turkey)

Publicity committee

Dr. rer.nat Sophi Damayanti (ITB, Indonesia) Dr. Supat Jiranusornkul (CMU, Thailand) Dr. Can Dogan Vurdu (Kastamonu Univ., Turkey) Dr. E. Eghdami (IAU, Iran) Dr. Tugba Ertan-Bolelli (Ankara Univ., Turkey) Dr. J. Mehrzad (IAU, Iran)

Local Organizing Committee

Chairman

Prof. Daryono Hadi Tjahjono

Secretary

Dr. rer. nat Sophi Damayanti Dr. Aiyi Asnawi Andhika Bintang Mahardhika, M.Sc Feby Pramutadi, M.AB

Treasurer

Dr. Elin Julianti Fransiska Kurniawan, B. Pharm.

Onsite affairs

Dr. rer.nat I Made Agus Gelgel Wirasuta Ni Made Pitri Susanti, M.Sc Ni Made Widi Astuti, M.Sc Pande Made Nova Amrita, M.Sc Oskar Skarayadi, B.Sc

Public Relation

Assoc. Prof. Marlia Singgih W.

Sponsorship

Dr. Ilma Nugrahani Tursino M.Sc

booklet of 3rd iccst 2014

Documents