Acetolactate synthase (ALS), 136, 185

Acetyl-coenzyme A carboxylase (ACCase), 185

Advancing Clinical Genomic Trials on Cancer (ACGT), 113

AFM, See Atomic force microscopy

AFS, See Atomic force spectroscopy

Air pollution, 1

Alkanethiols, 134

Alzheimer’s disease, 93

Amino acids, 185

3-Aminopropyltriethoxysilane, 81, 134

Angular harmonic potential, 192

Angular momentum, 203

Anthocyanins, 20

Artificial photosynthesis, 2, 23, 24

Atomic force microscopy (AFM), 121, 208

methodology for functionalization and characterization of probes, 134

tip enzymatic nanobiosensor, schematic representation, 137

tip sensors, applications for, 136

tip surface functionalized with ALS enzymes, 210

Atomic force spectroscopy, 123

force curves vs. depth, ideal elastic/plastic material, 130

principles, 126–128

theoretical considerations regarding force curves, 123, 129

theoretical models for analysis of force curves, 129

Atomic nuclei in nuclear magnetic resonance (NMR) spectroscopy, 204

Benzene molecule, 181

different representations, 181

Biodegradable nanoparticles, 103–104

Bioinformatics, 107

Biological structure databases, 187

Biomarkers, 71, 76, 168

Biomolecules, 182

Biomolecule structure databases, 189

5,5-Bis-(7-dodecyl-9H-fluoren-2-yl)-2, 2-bithiophene (DDFTTF), 55

6,13-Bis[triisopropylsilylethynyl] (TIPS) pentacene, 52

Bradley theory, 132

Bromocriptine, 104

caBIG, See Cancer Biomedical Informatics Grid

Cancer Biomedical Informatics Grid (caBIG), 113

C and C++ languages, 189

Cantilever sensors, 123

device for AFM measurements and nanoscale sensing (tip) composed of, 126

Capacitors, 37

Carbohydrates, 23

Carbon credits, 1

Carbon nanotubes, 76, 98

Carbon sp² hybridization, in ethylene molecule, 36

Cell-based impedance sensor (CIS), 175

CFM, See Chemical force microscopy

Characteristic curves, modeling of, 44

Charge carriers, 53

Charge transport in organic devices, process of, 40–42

Chemical energy, 23, 24

Chemical force microscopy (CFM), 133

overview, 133

Chemical modification, 208

Chloroauric acid, 80

Chlorobenzene, 15

Chronoamperograms (CAs) of AgZEGE electrode, 162

Chronoamperometry, 161–163

CIS, See Cell-based impedance sensor

Clostridium difficile (PDB ID2N6J), 203

Cobaloxime, 27

Cobalt (Co(OH)₂), 26

Cobalt(II/III) complexes, 18, 27

Cobalt phthalocyanine, 27

Computational molecular modeling, 180, 207

Computational neuroscience, 108

Conduction band (CB), 35

Conductive polymers, 18

Conductometry, 157

Conductors, 10, 35

Conjugated polymers, 10, 36

Contact angle measurements, 135

Controlled drug delivery, 74–77, See also Nanomedicine

Conventional electrochemical cell, in a system of three electrodes, 161

Core-shells, medical applications, 74

Coulombic attraction, 9

Coulomb potential, 193

Counter electrode (or auxiliary electrode), 161

Cyclic voltammetry, 163–165

Dark current density, 4

Debye-Huckel equation, 199

Dendrimers, 105–106

containing molecules of a pharmaceutical, 106

Dendron, 105

Density functional theory (DFT), 197

Derjaguin-Muller-Toporov (DMT) theory, 130

Dexamethasone, 107

DFT, See Density functional theory

Dielectric constant, 44

Differential pulse voltammetry (DPV), 165–167

Diodes, 37

DMT, See Derjaguin-Muller-Toporov

DNAdamage, 83

DNAintercalating agent, 77

Doping, 8

Doxorubicin, 105

DPV, See Differential pulse voltammetry

Drug delivery, 71

DSSCs, See Dye-sensitized solar cells

Dual-polarization interferometry, 135

Dye-sensitized solar cells (DSSCs), 16, 17

consists of, 16

development of, 16

overall conversion efficiency, 16

performance, 22

schematics of, 19

structural formula of dyes used in, 17

Elastic sphere deformation, 130

Electricity, 2

Electroanalytical methods, 157

dynamic methods, 157

interfacial methods, 157

noninterfacial methods, 157

principles, 157

static methods, 157

Electrochemical cell, in system of two electrodes, 160

Electrochemical impedance spectroscopy, 171–172

Electrochemical methods, 157

subdivisions, 159

Electrochemical sensors, 155, 159

application in everyday lives, 155

general diagram, 159

historical perspective, 156

Electrolyte, 18, 22

Electron energy levels of the n and p semiconductors, 9

Electronic tongue, 172–175

Energy levels of inorganic semiconductors in aqueous medium, 24

Energy production

from renewable sources, 1

system, 1

alternative options, 1

EQE, See External quantum efficiency

Equivalent circuit of a solar cell, 7

ExPASy, See Expert Protein Analysis System

Expert Protein Analysis System (ExPASy), 190

External quantum efficiency (EQE), 6, 60

Fe₃O₄ nanoparticles, 81

Fibroblast cells, 84

Field effect transistors (FETs), 37, 45

Fill factor (FF), 4, 6

Flavonoids, 20

Fluorescence spectroscopy, 135

Fluorine-doped tin oxide (FTO), 16

Force curve, See Atomic force spectroscopy

Fossil fuels, 1

associated with CO₂ sequestration, 1

Fourier transform infrared spectroscopy (FTIR), 135

Free-induction decay (FID) signal, 204

FTO/semiconductor interface, 22

Fuel cells, 23

Fullerene, 12, 99–100

structure, 99

Gallium arsenide, 8

Gas emissions, 1

Genetic algorithms, 196

GHGs, See Greenhouse gases

Global temperature, 1

Glutaraldehyde, 134

Gold nanoparticles, 80

Graphite, 18

Greenhouse gases (GHGs), 1

Haloperidol, 105

Health insurance companies, 146

Hematite (α-Fe₂O₃), 24, 25

cross-section of a hematite film grown by chemical vapor deposition on, 27

photoanode, photoelectrochemical cell for water oxidation based on, 25

Hertz theory, 130, 131

1,2-Hexadecanodiol, 81

Highest occupied molecular orbital (HOMO), 13, 35, 190

High mobility organic molecules, 52

Hole transport layers (HTL), 57

HTL, See Hole transport layers

Ideal solar cell, 6, 7

Illuminated solar cell, 5

current density-voltage curve, 5

Immobilizations, 135

Incident photon to current efficiency (IPCE), 6

Inorganic semiconductors, 8

Insulators, 35

Internal quantum efficiency (IQE), 6

Ion selective electrode (ISE), 172

Ion-sensitive field effect transistor (ISFET), 55

ISE, See Ion selective electrode

ISFET, See Ion-sensitive field effect transistor

Itraconazole, 107

JMol software package, 189

Johnson-Kendall- Roberts (JKR) theories, 130, 133

Kyoto Protocol, 1999, 1

Lennard-Jones (or van der Waals) potential, 192

Light emitting diodes (LEDs), 37

Light scattering, 59

Liposomes, 102–103

single-layer, pharmaceuticals incorporated, 102

Liquid electrolyte, 22

Lowest unoccupied molecular orbital (LUMO), 13, 35, 190

LUMO, See Lowest unoccupied molecular orbital (LUMO)

Magnetite, 74

and core-shells

medical applications of, 74

medical applications of, 74

Medical nanoinformatics, 115

Mesoporous system, 21

Metal-free dyes, 20

Metal-insulator-semiconductor (MIS) structure, 44

Metal-oxide-semiconductor capacitor, 45

Metal-oxide-semiconductor FET (MOSFET) technology, 44

Metal-to-ligand charge transfer (MLCT), 19

Micelles, 104–105

Microcantilever deflection, 140

Microcantilever sensors, 137

applications for, 141–145

deflections of cantilever sensor functionalized with a polyimide layer and exposed to, 142

nanomechanical microcantilever responses in, 142

operation modes, 138–139

schematic representation of operation modes, 138

theoretical considerations, 140–141

Microelectromechanical systems (MEMS), 137

Mobility, 47

Modeling of the characteristic curves, 44–49

field effect mobility, 49–52

organic TFT-based sensors, 53–55

Molecular computer modeling methods, 180

classical methods, 190

genetic algorithms, 196

molecular docking, 195

molecular dynamics, 190

molecular dynamics and related potentials, 191–193

molecular dynamics simulation methods, 193–195

receptor-ligand molecular docking, 195

hybrid methods (quantum mechanics/molecular mechanics), 197

applications of QM/MM in molecular systems, 200

electrostatic interactions, 199

overview, 197

programs for using the QM/MM methodology, 198

simulation of biomolecular systems, 197

theoretical foundations and mathematical description, 198

Molecular docking, 195, 207

Molecular dynamics (MD) simulations, 189

Molecular imaging, 71, 72

Molecular memories, 37

Monomers chemical structure, from the principal semiconducting polymers, 36

Multiple sclerosis (MS), 93

Nano(bio)informatics, 111

Nanobiosensors, 123, 133, 207

computational methods applied to the development of, 209–210

Nanocomputers, improve sensory input to brain, 108

Nanodrugs, 72

Nanofabrication technologies, 123

Nanogels, 101, 102

Nanoinformatics, 111

education, 113

Nanomaterials, 2

applied to diagnosis and therapy, 72

in medicine, 72

synthesis, for application in nanomedicine, 79

biofunctionalization of nanomaterials, 81–82

core-shell-type structures, 81

gold nanoparticles, 80

magnetic nanoparticles, 80

Nanomedicine, 71, 100, 111

computational resources in, 107

Nanoneurobiophysics, 93, 207

Nanoneuropharmacology, 93, 94, 100

controlled delivery systems applied to CNS diseases, 100–101

Nanoneuroscience, 93–95

AFM, 95

clinical, 97

quantum dots, 96

Nanoparticle ontology (NPO), 114

Nanoparticles

in photothermal and photodynamic therapy, 77–78

for upconversion, 78

imaging of cancer cells, 78–79

with various ligands, 82

Nanopharmacology, 93, 94

Nanosensors, 122, 123, 134, See also Nanobiosensors

fundamental components, 122

limitation in application, 145

social and ethical challenge, 146

types/application, 124

Nanospheres and nanocapsules with incorporated pharmaceuticals, 103

Nanosponge, 106–107

with incorporated medication, 107

Nanostructured sensors, 121

Nanotechnology

biomedical studies, 207

research, 2

Nanotoxicology, 82–83

in vitro assays, 84

in vivo studies, 84–85

Nanotubes, 98

National Cancer Institute, 114

National Institute for Occupational Safety and Health (NIOSH), 113

Nernst equation, 158

Neurobiophysics, 108, 111

Neuroinformatics, 108, 110

combines neuroscience and informatics research, 108

objective of, 110

platform, 110

Neuromyelitis optica (NMO), 93

Neuronal activity, 111

Neuroprotection, 95, 98, 99

Neuroregeneration, 98

Neuroscience, 95, 110

Newton’s equations, 193, 198

Nitric oxide (NO), 76

NMR, See Nuclear magnetic resonance

Normal (or standard) hydrogen electrode (NHE or SHE), 160

Novel nanomaterials

development, for use in medicine, 73

Nuclear energy, 1

Nuclear magnetic resonance (NMR), 188, 205

Oleic acid, 81

Open-circuit voltage, 4, 5

Optoelectronics, 44

Oregon Nanoscience and Microtechnologies Institute, 113

Organic electronic systems, 38

Organic films, techniques for making, 38–40

Organic light emitting diodes, 37, 56

electrooptic characterization of, 57–60

structure of thin films in OLEDs

and typical materials used, 56–57

Organic materials, for nanoelectronics, 35

Organic semiconductors, 18

applied in TFTs, 54

sp² hybridization, 35

Organic solar cells (OSCs), 2, 10, 37

absorbing materials for, 11

absorption efficiency, 14

for bilayer heterojunction, 14

carrier mobility, 15

current density generated by, 14

dissociation efficiency, 15

efficiency, 15

FF and the overall conversion efficiency, 15

J × V curves subjected to irradiation prepared with fullerenes, 16

module manufactured by, 12

photovoltaic parameters, 13

schematics of photoinduced electron transfer process from, 13

Organic TFT-based sensors, See Organic thin film transistors (OTFTs)

Organic thin film transistors (OTFTs), 37, 42, 43, 53–55

based gas sensor, 55

organic dielectrics promising materials, 44

organic insulators for modifying dielectric semiconductor interface in, 44

structure of the TFT, 42–44

Organic transistor, 48, 50, See also Organic thin film transistors (OTFTs)

Oscillator monolayers, 37

OSCs, See Organic solar cells (OSCs)

OTFTs, See Organic thin film transistors (OTFTs)

Overpotential, 160

Oxidation-reduction potentials, 19, 24

Paclitaxel, 107

Parkinson’s disease, 111

p-FET transistor, 45

Pharmaceutical development, 207

computational molecular modeling in, 207

Photoanode, 18

Photocatalytic systems, 24

Photoelectrochemical cells, 2, 24

for production of solar fuels, 23

Photoexcited dye, 18

Photons, 6

Photopic response function, according to the CIE 1924, 58

Photosensitive agent formulations, 78

Photosensitizer dye, 22

Photosensitizers, 20

Photosynthesis, 23

Photothermal therapies, 72

Photovoltaic cells, 3

Photovoltaic conversion process, 7

Photovoltaic performance parameters, 3

Piezoelectric displacement, 126

Plasma enhanced chemical vapor deposition (PECVD), 43

Plasmon absorption band of nanoparticles, 77

Platinum, 18, 24

PLGApolymeric nanoparticles, 84

Poisson ratio, 138

trans-Polyacetylene

doped with iodine, 36

Polyaniline (PANI) complex, 13

Polyanion poly(styrene sodium sulfonate) (PSS), 22

Poly(3,4-ethylenedioxytiophene)-poly(styrenesulfonic acid), 13, 37

Polyethylene glycol (PEG), 134

Poly(ethylene oxide), 21

Polyfluorene (PF), 56

Poly(3-hexylthiophene)

regioregularities in, 49

Polylactic acid (PLA), 75

Poly(lactic-co-glycolic acid) (PLGA), 75

Poly (2-methoxy- 5-(3,7-dimethyloctyloxy)-1, 4-phenylenevinylene) (MDMO-PPV), 43

Polymer electrolytes, 18

Polypyridine complexes of ruthenium(II), 19

Polythiophene, 54

Polytriarylamine transistor (PTAA), 55

Polyvinylcarbazole (PVK), 56

Poole-Frenkel model, 15

Poole-Frenkel phenomena, 48

Positive threshold voltage, 44

Potentiometry, 158

Power density, 5, 6

maximum, 6

Power efficiency, 57

Power luminous efficiency, 58

Principal organic conductors

chemical structure of, 38

Protein Data Bank (PDB), 188

Proteins, 182

modeling by homology, 205

structure, 183

structure visualization, 188

types and biomolecule representations, 184–185

p-type semiconductors, 18

Python language, 189, 190

QM/MM approximation and methodology, 197, 198

Quantitative structure-activity relationship (QSAR), 113

Quantum dots, 16, 97

administered to rats and visualization of their fluorescence, 96

Radio frequency identification devices (RFIDs), 37

Rational pharmaceutical design, computational molecular modeling in, 207

Receptor-ligand molecular docking technique, 195

Receptor-ligand system, 196

Reference electrode, 160

types and composition, and potential, 161

Renewable energy, 1

Reticuloendothelial defense system, 105

Ritonavir, 104

Rivastigmine, 104

Ruthenium complexes, 20

Ruthenium(II) complexes

photosensitizers, 20

incident photon to current efficiency (IPCE) curves of photosensitizers, 20

Saturated calomel electrode (SCE), 160

Saturated silver/silver chloride electrode, 160

Scanning electron microscopy (SEM), 93

Scanning tunneling microscope (STM), 156

Semiconductor/dielectric interface, 47

Semiconductor oxide, 21

Semiconductors, 7, 8

DSSCs with, 20

organic, 18

applied in TFTs, 54

sp² hybridization, 35

Sensors, 122Srr also specific sensors

Short-circuit current density, 4, 5

Silicon, 8, See also Microcantilever sensors

cells, 2

hydrogenated amorphous, 37

Silicon dioxide (SiO₂), 42

Silicon microcantilevers, 143

Silicon nitride tip

covered by a thin organic methyl-terminated layer, 136

covered by biotin, 136

Silver nanoparticles, 84

Single-wall CNTs (SWCNTs), 84

Sintering process, 21

Sneddon theory, 131

deformation/contact force, 132

Sodium yttrium fluoride

doped with ytterbium and erbium, 79

Solar cells, 4, See also Dye-sensitized solar cells

constructed from organic absorbers, 9

operating principles, 7

photoelectrochemical cells for production of, 23–27

Solar energy, 2, 24

into electricity, conversion of, 3

Solar fuels, 3

Solar radiation incident, 8

Solar spectrum, 3

Square wave voltammetry, 167–170

Stereo-radian photon flux, 59

Structural characterization, 201

nuclear magnetic resonance, 203–205

protein modeling by homology, 205–206

x-ray diffraction, 201–203

Structure-based rational pharmaceutical design, 208

flowchart of, 208

Surface plasmon resonance, 135

Swiss-PDB Viewer, 190

Synthetic organic dyes, 16, 20

Tacrine, 104

Tamoxifen, 107

Tetracyanoquinodimethane (TCNQ), 52

Tetraethylorthosilicate (TEOS), 81

Tetrakis(hydroxymethyl) phosphonium chloride (THPC), 81

Theoretical-computational methods, 207

Three-dimensional reconstruction

resources and tools of neuron morphology, 112

scientific applications of, 110

Threshold voltage, 47

Tin oxide, 13

TiO₂ mesoporous films, 19, 21

Toluene, 15

Torsion angle, 191

Transportation, 1

Velocity-Verlet algorithm, 194

Visual molecular dynamics (VMD), 189

VMD, See Visual molecular dynamics

Voltammetric methods, 163

Water-splitting reaction, 23

Working electrode, 161

X-ray diffractometry (XRD), 181, 200–202

X-ray photoelectron spectroscopy (XPS), 135

XRD, See X-ray diffractometry

Xylella fastidiosa, genome, 109