Poster günleri
Transkript
Poster günleri
POSTER PRESENTATION DATE 15.10.2010 POSTER NAME AUTHORS No Efficiencies of Carbamates as Flotation Collectors Modeling The Mechanism Of The Reaction Between Polyhalogenated Nitrobutadienes And Electron Deficient Anilines Saponin From Dried Roots Gypsophila simonii: Spectroscopic Analysis of Sapogenin and X-Ray Crystallographic Structure of Sucrose The Investigation of Stability of Some Metal Complexes With (1H-Imidazole-2-yl)phenyl-methanone Oxime Using Semi-empirical PM6 Method Spectroscopic and Theoretical Studies On Acid Dissociation Constants of Some Pyridyl Schiff Bases The Donnan Potentials of Polysulfonated Cation Exchange Membranes for KCl, NaCl , LiCl X-ray and Electro-Optical Studies of the Tilted Phase of a Banana-Shaped Liquid Crystal Exhibiting Ferroelectric Switching The Investigation of Stability of Some Metal Complexes With (1H-Benzimidazole-2-yl)-N-Hydroxy-1-Phenylmethanimine Using Semi-empirical PM6 Method Theoretical Investigation of Certain Tea Compounds in Water and Blood Phases Spectroscopic Studies on Acid Dissociation Constants of Some 4-(Phenyldiazenyl)benzene-2,4-Diol Derivatives A Comparative Study of Two Kinds of Hyperbolic Cosine Functions with Exponential Type Functions for Atomic Calculations The Effect of Silicon on The Ring-Opening mechanism of Lithium Bromocyclopropilidenoids to Allenes: DFT Study The Effect of Temperature on Ion Association of Tris-ethylenediammine Chromic (III) Complexes in Dimethyl Sulfoxide Variation of g-ray attenuation coefficient for ordinary concrete under Na2SO4 media at 662 keV* Structure of Molecular Monomers and Dimers of the Liquid Rare-earth Fluorides The conformational dependence of atomic charges of tyramine in gas phase and aqueous phase: A DFT- ab initio Study Pyronine Y-Micelle Interactions Depending on Temperature The Temperature Effect on Photophysical Properties of Pyronine Y in Sodium Bis Sulfosuccinate/n-Heptane Reverse Micelles Modelling of Thermal Decomposition Reactions of U(C2O4)2.6H2O Molecular Dynamics of 18 Crown-6 Ether Derıvatıves Studied by Temperature Dependence of Proton Spin–Lattice Relaxation Time (T1) at 400 MHz NMR Molecular Dynamics of H2O and HDO Molecules in H2O/D2O Mixtures Studied by Free Induction Decay Signals and Inversion Recovery Curves A theoretical study on proton-gain behaviors of some azaindole derivatives Synthesis and Electropolymerization of Thiophene- Imidazole-Thiophene Comonomer Quantum Chemical Studies on Acidity–Basicity Behaviours of Some Substituted 1-Methylimidazole Derivatives A Spectroscopic Study of Fluorescence Quenching Between Fluorescein and Merociyanine 540 in Model Membrane Systems The Study of Interactions between Coumarin 120 and Colloidal CdS with Spectroscopic Techniques Experimental and Computational Study on the structure off 22-Carboxyanilinium C b ili i p-toulenesulfonate t l lf t Preparation and Characterization of Poly(ethyleneoxide) (PEO)/Organoclay Nanocomposites Burak TÜZÜN ,Hülya YEKELER 1 Sarı Özlem , Erdem Safiye S. and Kaufmann Dieter E. 2 Nihal Yücekutlu , Ahmet Yaşar and Süheyla Özbey 3 Mürüvvet Düz, Mehmet Poyraz and Halil Berber 4 Taktak Fadime Fulya , Ogretir Cemil , Dal Hakan and Berber Halil 5 Aysel Cimen , Mustafa Ersöz , Salih Yıldız , and Musa Kamacı 6 Ocak Hale and Bilgin-Eran Belkız 7 Yılmaz Funda , Poyraz Mehmet and Berber Halil 8 Uysal Ulku Dilek , Berber Halil , Oncu-Kaya Elif Mine 9 Müjgan Özkütük , Halil Berber , Cemil Öğretir and Nilüfer Aksu 10 Murat Ertürk 11 Yıldız Cem Burak , Azizoğlu Akın 12 Süheyla Pura Ergin 13 İskender Akkurt , Hakan Akyıldırım , Betül Mavi , Kadir Gunoglu , Fatma Karipçin , Şemsettin Kılınçarslan , Celalettin Başyiğit Ezgi Öztürk and Ali Karaman 14 15 Goncagül SERDAROĞLU Aydın Burcu Meryem, Arık Mustafa, Onganer Yavuz 16 17 Şengül Tuğba , Meral Kadem , Onganer Yavuz Koyundereli Çılgı Gülbanu and Cetişli Halil 18 19 Ertekin Binbay Nil, Yilmaz Ali and Koylu M. Zafer 20 Yılmaz Ali, Zengin Bilgin , Korunur Sibel, Yalınkılıç Sevgi Sevgül ÇALIŞ , Halil BERBER and Cemil ÖĞRETİR 21 22 Hacer Dolas, Esma Sezer, and A.Sezai Sarac 23 Fırat Zeynep , Açıkkalp Erol , Öğretir Cemil and Berber Halil 24 Toprak Mahmut , Arık Mustafa , Onganer Yavuz 25 Acar Murat , Bozkurt Ebru , Meral Kadem , Arık Mustafa and Onganer Yavuz 26 İb hi Ş İbrahim Şen, Ak Akın A Azizoglu, i l H Hulya l K Kara, M Mairi i iF F. H Haddow dd 27 Karaca Semra , Gürses Ahmet , Ejder Korucu Mehtap 28 Investigation of Mechanical and Thermo-Electrical Properties of the Zn-1.26 wt.% Al Alloy Physical properties of the Sn-3.7Ag-0.9Zn ternary eutectic alloy Acid Catalysed Hydrolysis and Reaction Mechanism of Some Substituted Cyclic Sulfamides The Synthesis of Some Arylsulfonylphthalimides and Their Reactions With Some Amines The Efficiency Determination for CdTe Detector in the 13 keV to 511 keV Energy Range A Theoretical Study of HNO3 and HCl on/in Water Clusters Synthesis, Characterization of Schiff Base Containing Oligomer and Investigation of Conductivity Properties Synthesis, Characterization of Schiff Base Containing Oligomer and Investigation of Optical Properties Antioxidant Protective Effect of a-Tocopherol on the Lipid Peroxidation Induced by Copper / Ascorbic Acid System Effect of solidification parameters on the microstructure of Sn-3.7Ag-0.9Zn solder Paramagnetic Defects In Powder of N – ( 2-Hydroxy-1,1-bis(hydroxymethyl) ethyl) glycine ) and L-Glutamyl-L-Valine Induced by Gamma Radiation at Room Temperature. Complexes of Cobalt(II), Nickel(II), Copper(II) And Zinc(II) With 3-Methoxy-5-Nitrosalicyliden-O-Aminophenol Solvent and substituent effect on the amino–imino tautomerism of some aminoxazoles : Quantum chemical study Quantum Chemical Studies on Acidity-Basicity Behaviour of Some Substituted Amino Isoquinoline Derivatives Structural Changes on the Artificially Aged Upholstery Leather Quantum Chemical and Experimental Studies on The Protonation Mechanism and NMR calculations of 2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one molecule Quantum Chemical Studies on the Acidity Constants of Benzoxa-, Benzothia-, Benzoselena-Zolinone Derivatives Experimental and Theoretical Chemical Shift Study of Glyoxime GIAO NMR Calculations for Benzoxa-, Benzothiaand Benzoselena-zolinone Derivatives: Comparison of Theoretical and Experimental 1H and 13C Chemical Shifts A Theoretical and Experimental Investigation on FT-IR, 1H and 13C NMR of some substituted benzothiazole Schiff Bases A Theoretical Study of the Structure of Nitric Acid Hydrates Crystals Biosorption of malachite green from aqueous solution by Water hycinth roots The Evaluation Of Miscilibilty Of Poly Sulfone-Polysiloxane Blends By Viscometry N-S-Co-Doped TiO2: Preparation, Characterization and Photocatalytic Activity Synthesis Theoretical Studies on Tautomerism of Some Novel Schiff Bases Quantum Chemical Studies on Basicity Behaviour of Some 4-Aminoquinazoline Derivatives Synthesis And Thermodynamical İnteractions Of 4-Bromo-1,3-Bis{4-[4'-(10-Undecenyloxy)Benzoyloxy]Benzoyloxy}Benzene An Experimental and Computational Approach to the Visible Light Activity of C-Doped C Doped TiO2 The Influence of Acid Treatment on Structural, Thermal and SO2 Adsorption Properties of Bentonites from Turkey Çadırlı Emin and Şahin Mevlüt Kaya Hasan , Böyük Uğur , Engin Sevda , Maraşlı Necmettin , Çadırlı Emin and Şahin Mevlüt 29 30 Aliye GEDİZ ERTÜRK, Yunus BEKDEMİR 31 Ozturk Seyhan and Kutuk Halil 32 Önder Pınar , Demir Demet , Baydaş Elif and Büyükyıldız Mehmet Balcı F. Mine and Uras-Aytemiz Nevin 33 34 Esin KAYA , Nevin TURAN ,Naki ÇOLAK , Bayram GÜNDÜZ 35 Esin KAYA , Nevin TURAN ,Naki ÇOLAK , Bayram GÜNDÜZ 36 Yıldoğan Bilge , Bakır Temelkan , Sönmezoğlu İnci , İmer Filiz and Apak Reşat 37 Böyük Uğur , Engin Sevda , Kaya Hasan and Maraşlı Necmettin 38 Şemsettin Osmanoğlu, Kerem Sütçü, I.Yeşim Dicle, Nazenin İpek 39 Tuna Sümeyra , Canpolat Erdal and Kaya Mehmet 40 Ali Işıkver and Nihat Karakuş 41 Tay Funda , Arslan Taner Öğretir Cemil and Kandemirli Fatma 42 Işık Nuray O. and Karavana Hüseyin A. 43 Aydemir Sinem , Öğretir Cemil 44 Duran Murat Aydemir Sinem 45 Taşdemir Halil Uğur , Türkkan Ercan , Dereli Ömer , Sevgi Fatih 46 Sinem Aydemir 47 Görgün Kamuran , Özkütük Müjgan , Can Sakarya Handan , Öğretir Cemil 48 Boylu Özgün , Maslakçı Zafer and Uras-Aytemiz Nevin 49 Murat Teker , Omer Saltabas 50 Kaya M. Arif, Cakar Fatih and Yildirim Huseyin 51 Sever Sibel, Yalçın Gürkan Yelda, Çınar Zekiye 52 Türkoğlu Gülşen , Berber Halil , Dal Hakan and Öğretir Cemil 53 Arslan Taner , Tay Funda ,Öğretir Cemil and Kandemirli Fatma 54 Cakar Fatih, Yorur Cigdem, Cankurtaran Ozlem, Eren Bilgin Belkis and Karaman Ferdane 55 Yalçın Gürkan Yelda Yelda, Çınar Zekiye Zeki e 56 Sakızcı Meryem , Erdoğan Alver Burcu and Yörükoğulları Ertuğrul 57 System Modelling of Liquid Membrane Technique - Extraction of Dichromate A Theoretical Study on Patulin Adsorption of SO2 on Modified Clinoptilolites from Turkey Modelling of Conductive Organic Polymers Containing Pyrrole and Thiophene Elucidation of the Deamidation in Triosophosphate Isomerase (TIM) with Molecular Dynamics (MD) H-Abstraction Reactions from Propanols by OH Radicals: Ab Initio Study of the Possible Pathways and the Role of Solvent Water A Theoretical Study on Ochratoxin-A and Its Tautomers Solvent Effect on the Tacticity of N-Isopropyl Acrylamide Tavşan Emrah, Koyundereli Çılgı Gülbanu, Cetişli Halil and Donat Ramazan Tufan Güray , Ülkü Dilek Uysal and Muzaffer Tunçel Erdoğan Alver Burcu , Sakızcı Meryem and Yörükoğulları Ertuğrul Pervin Ünal Civcir , Gülbin Kurtay and Mustafa Güllü 58 59 60 61 Uğur İlke , Aviyente Viktorya , Monard Gérald 62 Hatipoğlu Arzu, Çınar Zekiye Oncu-Kaya Elif Mine, Uysal Ulku Dilek and Berber Halil Furuncuoğlu Tuğba , Özgürel Özge , De Sterck Bart , Van Speybroeck Veronique , Waroquier Michel and Aviyente Viktorya 63 64 65 POSTER PRESENTATION DATE 16.10.2010 POSTER NAME DFT Studies and Spectroscopic Investigation of Sudan III and Sudan Orange G Origins of the Diastereoselectivity in the Diels-Alder Reactions of Chiral Dienes with Achiral Dienophiles: A Computational Study Barriers to Enantiomerization of 1-(o-aryl)Barbituric and 1-(o-aryl)-2-Thiobarbituric Acid Derivatives Structures and Electronic Properties of Some Oligomers Containing Pyrrole and Thiophene for Use in Advanced Technological Materials Structure-reactivity Relationships of Alkyl α-Hydroxymethacrylate Derivatives Thermodynamic Properties of Partially Fluorinated Cationic Chiral Surfactants: Effect of Head Group Polarity Molecular Cluster of X-(H2O)m (m=1-2) (X=DME, EO, TMO, THF): Structure, Energy and Spectroscopy Hydrogen-Bonded Molecular Clusters of CH3CN- (H2O)n and HCN - (H2O)n (n=1-2): Theoretical Investigation The Quantum Chemical and Experimental Studies on Tautomerism, Acidity-Basicity Behavior and NMR calculations of N-(2-oxo-2H-chromen-3-yl)acetamide molecule Theoretical Study on Some Physical Parameters of Penicillin Derivatives in Aqueous and Blood Phase Electrochemical Preparation and Characterization of Polypyrole Films on Stainless Steel in Aqueous Solution Liposomes for Encapsulating Drugs and Complexing DNA Molecular Docking Study for Novel Phosphodiesterase-4 Inhibitors A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols A Theoretical Approach to the Formation Mechanism of Dithieno[3,2-b;2′,3′-d]thiophenes: A DFT Study Modeling the Free Radical Polymerization of Allyl 2-cyanoacrylate, Allyl methacrylate and Methyl α-[(allyloxy)methyl]acrylate Enantioselectivity in the 2-Lithiated N-Boc-piperidine and Chiral Ligand Aggregates: A DFT Study Modelling the Free Radical Polymerization of 2-Acetamidoacrylic Acid Natural Radioactivity Levels in Soil Samples From Erzincan Region of Eastern Turkey. Quantum Electrodynamical Interaction Mechanisms among Atoms in Simple Compounds Analysis of The Structure of Liquid Semiconductors NiTe2, NiTe using Artificial Neural Networks Surface Modification of TiO2 with Malonic and Succinic Acids for Heterogenous Photocatalysis Effect of the Solvent in the Acceptor-Donor Type of Conducting Polymers Study of Diatomic Molecules with Ya-Exponential Type Orbital Basis Sets Graft Copolymerization of Angora Wool Using Different Acrylates A Theoretical Investigation of the Mechanism of the Vilsmeier-Haack Reaction “Ensemble” docking studies of benzothiazoles to monomeric and dimeric triosephosphate isomerise Rheological Properties of Kaolinite/ AK 60 000 Silicone Oil Pastes A DFT Based Computational Study on Inactivation Mechanisms of GABA-AT Current Transport Mechanism and The Schottky Effect In Organic Semiconductors Materials Density Functional Theory Analysis of Isopropyl 4-benzoyl-1-[2,4-dinitrophenyl]-5-phenyl-1H-pyrazole-3-carboxylate Investigation of Photoinitiation Mechanisms of Novel Visible Photoinitiators Based on Thioxanthone by Laser Flash Photolysis AUTHORS No Aslı Esme and Seda G.. Sagdinc 66 Agopcan Sesil , Çelebi-Ölçüm Nihan , Üçışık M. Nihan , Sanyal Amitav and Aviyente Viktorya 67 Yıldırım Aslı , Furuncuoğlu Tuğba , Konuklar Aylin , Doğan İlknur and Aviyente Viktorya 68 Pervin Ünal Civcir , Gülbin Kurtay and Mustafa Güllü 69 Karahan Özlem, Avcı Duygu, Aviyente Viktorya 70 Elif Berna Olutaş and Mahmut Acımış 71 Zafer Maşlakcı , Nevin Uras-Aytemiz 72 Mehmet Bora Çiçek , Nevin Uras-Aytemiz 73 Aydemir Sinem , Öğretir Cemil , M. Selami Kılıçkaya 74 Ermiş Emel and Berber Halil 75 Evrim Hür , Andaç Arslan , Suat Pat and Görkem Ali Varol F. Melis Çağdaş , Gamze Küser Naz Zeynep Atay , Kuyaş Buğra Çifci Gülşah , Akten Demet , Aviyente Viktorya , Distinto Simona , Wolber Gerhard 76 77 78 Burcu Dedeoğlu , Saron Catak , K. N. Houk and Viktorya Aviyente 79 Özen Cihan and Yurtsever Mine 80 Işık Mehtap, Karahan Özlem, Çifci Gülşah, Uğur İlke, Aviyente Viktorya, Avcı Duygu 81 İnce Hasan H., Dedeoğlu Burcu, Gül Seref, and Aviyente Viktorya B. Doğan , B. Dedeoğlu İ. Uğur , İ. Değirmenci , H. F. Yağcı Acar 82 83 Paşa Yalçın , Ahmet Varinlioğlu Halim Taşkın , Hatice Taşkın , Mehmet Terzi , and Erol Kam 84 Taner Sengor 85 Fatma Kosovalı Çavuş , Oğuz Karan and Murat Beken 86 Metinyurt Dila, Özen Mürvet , Büyükpınar Çağdaş and San Nevim Alimet Sema Özen 87 88 Şahin Ercan Celal Özpınar , Yurdun Fırat and Emin Akçay 89 90 Gül Altınbaş Özpınar , Timothy Clark and Dieter E. Kufmann 91 Kürkçüoğlu Zeynep. , Ural Gülgün. , Akten Demet and Doruker Pemra . Gündüz Zürriye, Alkan Mahir and Doğan Mehmet 92 93 Gökcan Hatice, Konuklar F. Aylin 94 Gündüz Bayram 95 T. Özpozan , Hatice Arı , Z. Büyükmumcu , İlhan Ö. İlhan 96 Sevnur (Keskin) Doğruyol , Zekeriya Doğruyol and Nergis Arsu 97 Coupling between loop closure and global dynamics in enzymes Copolymerization of Several Acrylate Monomers onto Silk Density Functional Theory Analysis of Isopentyl 4- benzoyl-1-[2,4-dinitrophenyl]-5-phenyl-1H- pyrazole -3- carboxylate Density Functional Theory Analysis of 4-(p-Methylbenzoyl)-5-(p-methylphenyl)-2,3-furandione Interactions of Cu Ions with the MXCXXC Motif of the Atx1 Protein Spectral and Electrochemical Behaviors of 1-(NO2, COOH) Substitutedphenyl-3,5-diphenylformazans in Dimethyl Sulfoxide Growth of high-quality and pit-free AlN layer on sapphire by MOCVD Copper-Catalysed Azide-Dialkyne Click Reaction : A Theoretical Approach to the Mechanism Dynamics Predefine Protein Binding A theoretical study on quinoline-2-carboxylic acid • quinolinium-2-carboxylate Protein Dynamics and Allostery: Glucocorticoid Receptors Non Specific Image Tracking Studies of Semiconductor Nanoparticles Theoretical Investigation of CH/Π Interactions in Nitrogen Containing Aromatic Systems by Post-HF and DFT-SAPT Methods Density Functional Theory Study of Electochemical Oligomerization of Seleno[3,4-b]selenophene Investigation of Coupling Reaction Mechanisms of Some TTF Derivatives by DFT Method Molecular Modeling of Interactions Between Biomolecules and Alachlor Role of Protective Surface Covering against Metal Corrosion Database of Conformational Transitions with Anisotropic Network Model - Monte Carlo Methodology Exploring the Intrinsic Dynamics of Human Beta-2 Adrenergic (β2-AR) Receptor and Its Potential Use in Computational Drug Design Studies Conformational Transition Pathway of Adenylate Kinase Using Monte Carlo Simulations with Collective Moves Preparation of Thermophilic Recombinant Esterase Loaded onto Chitosan Nanoparticles and Influence on Immobilization Efficiency The Study of Effect of Au(III) ion on the Thermal Degradation of Different Copolymers via Direct Pyrolysis Mass Spectrometry Preferential Opening of Macrocyclic b Ions with respect to Position and Nature of Amino Acid Residue Atomic and Electronic Structure of Tert-butanol/Si(001)-(2x1) Surface Effect of NaCl on Plazmid DNA Precipitation with a Cationic Surfactant in Aqueous Solution H3COOH...H2O versus CF3COOH...H2O: Theoretical Investigation of Hydrogen Bonding Properties Synthesis, Characterization and Investigation of Solution Behaviours of Poly[2-(Diisopropylamino)Ethyl Methacrylate]-Poly[2-(N-Morpholino)Ethyl Methacrylate] Diblock Copolimers C-Terminal Dipeptide + H2O Eliminations from b5+ and b4+ Ions of Pentapeptides Containing Hydroxyl Group Side Chain Surface Characterization of a Novel D-p-D Type Ligand by Inverse Gas Chromatography at Infinite Dilution Theoretical Studies on the IR Spectra of the Conformers of Thioacetic Acid Thiol and Thione Tautomeric Forms Kocaman Duygu , Uyar Arzu and Doruker Pemra Emin Akçay , Yurdun Fırat and Celal Özpınar 98 99 Arı Hatice , Özpozan Talat, , Büyükmumcu Zeki and İlhan İ, Özer 100 Aydın Lütfiye, Büyükmumcu Zeki, Özpozan Talat and Önal Zülbiye. Terzioğlu Ergi , Çakar Z. Petek ,, Acar Nursel, and Selçuki Cenk 101 102 Tezcan Habibe , Şenöz Hülya and Tokay Nesrin S. Çörekçi , M. K. Öztürk , M. Çakmak , S. Özçelik and E. Özbay 103 104 Özen Cihan and Tüzün Nurcan Soner Seren , Ozbek Pemra , Haliloğlu Türkan 105 106 Hacer Pir , Nergin Günay , Erdoğan Tarcan and Yusuf Atalay 107 Sumbul Fidan , Haliloglu Turkan Ünlü Caner and Özçelik Serdar 108 109 Sütay Berkay , Yurtsever Mine and Tekin Adem 110 Büyükmumcu Zeki and Dilbaz Derya 111 Güryel Songül , Yurtsever Mine and Konuklar F. Aylin Köprülüoğlu Cemal, Selçuki Cenk Kuzugüdenli Ömer Edip 112 113 114 Aydin Bahar , Uyar Arzu , Ovali Sefik K. , Tarik Can M. , Haliloglu Turkan and Doruker Pemra 115 Ozcan Ozer . , Uyar Arzu . , Doruker Pemra . and Akten E. Demet 116 Güneş Mehmet Ünal , Kürkçüoğlu Zeynep , Meriçer Çağlar , Akcan Utkan , Uyar Arzu , Haliloğlu Türkan and Doruker Pemra 117 Taylan Turan, Hüseyin İlgü and Gülşah Şanlı-Mohamed 118 Tuğba Orhan, Ceyhan Kayran, Jale Hacaloğlu 119 Taşoğlu Çağdaş , Görgülü Güvenç , Yalçın Talat Kaderoğlu Çağıl , Ayduğan Zeynep, Alkan Bora , Çakmak Mehmet, 120 121 Neşe ATACI, Demet KARACA BALTA, Ayfer SARAÇ, İnci ARISAN 122 Saliha Belgin Aydın and Gözde Selin Çoruk , Nevin Uras-Aytemiz 123 Selma Yarlıgan Uysal, Vural Bütün, Şule Sönmez 124 Atik Ahmet Emin , Görgülü Güvenç , Yalçın Talat 125 Şakar Dolunay and Karaoglan Keser Gulnur 126 Müjgan Özkütük, Cemil Öğretir, Nihal Kuş 127
Benzer belgeler
Analysis of Heat Capacity for pure Metane (CH4), and a
H. Yurtseven "Analysis of the Intensity and Frequency in Relation to the Order Parameter Close to the Phase Transitions in Quartz"
EDITORIAL, Volume 2, Issue 2, 2015 It is an honor and privilige
novel drugs. It is almost impossible to investigate the molecular interactions using
experimental techniques. At this stage, computational studies such as molecular dynamics
(MD) simulations are us...