
T (+98) 23 352 20220
Email: international@du.ac.ir
Damghan University
University Blvd, Damghan, IR
Professor of Physical Chemistry
Physical Chemistry
Tarbiat Modarres University,Tehran, Iran
Physical Chemistry
Tarbiat Modares University, Tehran, Iran
Pure Chemistry
University of Mazandaran, Babolsar, Iran
Courses taught in the past and present
DOI: 10.1080/07391102.2017.1400467
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1016/j.saa.2018.07.044
AUTHOR KEYWORDS: Anthraquinones; Cyclic voltammetry; Molecular docking; Molecular dynamics; Photochromic compounds; Spectroscopy
INDEX KEYWORDS: Aromatic compounds; Body fluids; Calculations; Dichroism; Electron transport properties; Hydrogen bonds; Ketones; Molecular dynamics; Photochromism; Spectroscopy, Accessible surface areas; Anthraquinone derivatives; Anthraquinones; Electron delocalization; Molecular docking; Non-equilibrium Green's function; Photochromic compound; Structural parameter, Cyclic voltammetry
PUBLISHER: Elsevier B.V.
DOI: 10.1007/s12010-018-2715-5
AUTHOR KEYWORDS: Anticancer drug; Cisplatin analog; Cytotoxicity; DNA interaction; Methylglycine; Molecular docking; Thermodynamic parameters
INDEX KEYWORDS: Cell culture; Circular dichroism spectroscopy; Cytotoxicity; Dichroism; DNA; Drug delivery; Drug interactions; Fluorescence quenching; Ligands; Metal complexes; Platinum metals; Spectroscopic analysis; Synthesis (chemical); Thymus, Anticancer drug; Cis-platin; DNA interaction; Methylglycine; Molecular docking; Thermodynamic parameter, Platinum compounds, cisplatin; DNA; ethidium bromide; methylamine; sarcosine; antineoplastic agent; calf thymus DNA; cisplatin; DNA; ethidium; ligand; methylamine; sarcosine, absorption spectroscopy; antineoplastic activity; Article; breast adenocarcinoma cell line; circular dichroism; drug solubility; fluorescence; human; human cell; incubation time; MCF-7 cell line; MTT assay; adenocarcinoma; breast tumor; chemistry; conformation; drug effect; female; molecular dynamics; pathology; solubility; spectrofluorometry; thermodynamics; ultraviolet spectrophotometry, Adenocarcinoma; Antineoplastic Agents; Breast Neoplasms; Circular Dichroism; Cisplatin; DNA; Ethidium; Female; Humans; Ligands; MCF-7 Cells; Methylamines; Molecular Dynamics Simulation; Nucleic Acid Conformation; Sarcosine; Solubility; Spectrometry, Fluorescence; Spectrophotometry, Ultraviolet; Thermodynamics
PUBLISHER: Humana Press Inc.
DOI: 10.1016/j.jpcs.2018.01.050
AUTHOR KEYWORDS: Carbon nanotube; Density functional theory; Differential pulse voltammetry; Horseradish peroxidase; Non-equilibrium Green's function; Transmission
INDEX KEYWORDS: Carbon; Carbon nanotubes; Electrodes; Electron transport properties; Food products; Nanotubes; Transmissions; Transport properties; Voltammetry; Yarn, Differential pulse voltammetry; Electrochemical characterizations; Electronic transmission coefficient; Functionalized carbon nanotubes (f-CNT); Functionalized nanotubes; Horse-radish peroxidase; Non-equilibrium Green's function; Transmission coefficients, Density functional theory
PUBLISHER: Elsevier Ltd
DOI: 10.1088/0256-307X/35/4/048501
PUBLISHER: Institute of Physics Publishing
DOI: 10.1007/s13738-017-1246-2
AUTHOR KEYWORDS: Antimony trichloride; DFT calculations; Isoxazol-5(4H)-ones; Spectroscopy; Three-component process
PUBLISHER: Springer Verlag
DOI: 10.1016/j.ijleo.2017.09.125
AUTHOR KEYWORDS: Electronic transport; Non-equilibrium green's function; Optical molecular switch
INDEX KEYWORDS: Calculations; Irradiation; Molecular orbitals; Optical switches; Transport properties, Electronic transmission coefficient; Electronic transport; Electronic transport properties; First-principles calculation; Frontier molecular orbitals; Molecular optical switch; Non-equilibrium Green's function; Optical molecular switches, Electric switches
PUBLISHER: Elsevier GmbH
DOI: 10.22036/pcr.2018.109597.1438
AUTHOR KEYWORDS: Alzheimer; Butyrylcholinesterase inhibitors; Docking; Molecular dynamics; QSAR
PUBLISHER: Iranian Chemical Society
DOI: 10.1080/07391102.2017.1400467
AUTHOR KEYWORDS: bovine serum albumin; cytotoxicity assay; molecular dynamics simulation; Schiff base complex; spectroscopy
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1080/07391102.2017.1385538
AUTHOR KEYWORDS: DNA binding; Fluorescent complex; Imidazole derivative; Molecular dynamics and docking; Platinum and palladium complexes
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1007/s10895-017-2145-8
AUTHOR KEYWORDS: CdTe quantum dots; CpG islands; DNA methylation; Fluorescence
INDEX KEYWORDS: Alkylation; Cadmium telluride; DNA; DNA sequences; Electrophoresis; Fluorescence; Fluorescence spectroscopy; Genes; Methylation; Nanocrystals; Probes, Adenomatous polyposis coli; CdTe quantum dots; Cdte quantum dots (QDs); CpG islands; DNA Methylation; Fluorescence intensities; Fluorescence probes; Tumor suppressor genes, Semiconductor quantum dots, APC protein; APC protein, human; cadmium derivative; cadmium telluride; DNA; fluorescent dye; quantum dot; tellurium, chemistry; CpG island; fluorescence; human; limit of detection; metabolism; spectrofluorometry, Adenomatous Polyposis Coli Protein; Cadmium Compounds; CpG Islands; DNA; Fluorescence; Fluorescent Dyes; Humans; Limit of Detection; Quantum Dots; Spectrometry, Fluorescence; Tellurium
PUBLISHER: Springer New York LLC
DOI: 10.1016/j.cplett.2017.08.045
AUTHOR KEYWORDS: Aryloxyanthraquinone; Electronic transport; Nano-electronic device; Non-equilibrium Green's function
PUBLISHER: Elsevier B.V.
DOI: 10.1016/j.jpcs.2017.03.008
AUTHOR KEYWORDS: 2,3-Dihydroquinazolin-4(1H)-ones; 2-Aminobenzamide; Catalyst; DFT
INDEX KEYWORDS: Catalysis; Catalysts; Chemical bonds; Gravimetric analysis; Hydrogen bonds; Nitrogen compounds; Thermodynamic stability; Thermogravimetric analysis, 2,3-Dihydroquinazolin-4(1H)-ones; 2-Aminobenzamide; Intramolecular hydrogen bonding; Molecular device; Quinazolines; Short reaction time; Spectroscopic investigations; Theoretical calculations, Density functional theory
PUBLISHER: Elsevier Ltd
DOI: 10.1080/00268976.2017.1287439
AUTHOR KEYWORDS: DFT; molecular switch; Schiff base; spectroscopic investigation; tautomerism
INDEX KEYWORDS: Carbon; Hydrogen bonds; Isomers; Molecular physics; Optical properties; Quantum chemistry, Intramolecular hydrogen bonding; Intramolecular proton transfer; Molecular electrostatic potentials; Molecular switches; Non-linear optical properties; Schiff-base; Spectroscopic investigations; tautomerism, Potential energy
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1039/c7ra00038c
INDEX KEYWORDS: Atmospheric pressure; Dimethyl sulfoxide; Dissolution; Flavonoids; Mixtures; Molecular dynamics; Molecules; Organic solvents; Solubility; Solutions; Solvation; Solvents; Temperature; Temperature distribution; Thermodynamics, Aqueous solutions of dimethyl sulfoxides; Experimental solubility datum; Hildebrand's solubility parameters; Kirkwood-Buff integrals; Molecular dynamics simulations; Preferential solvation; Solvatochromic parameters; Thermodynamic parameter, Atmospheric temperature
PUBLISHER: Royal Society of Chemistry
DOI: 10.22036/pcr.2017.72343.1343
AUTHOR KEYWORDS: Bovine serum albumin; Fluorescence quenching; Molecular docking; Thermodynamic; Toxic Azo dye
PUBLISHER: Iranian Chemical Society
DOI: 10.1007/s00044-016-1620-0
AUTHOR KEYWORDS: Amyloid-β peptide; MD simulation; Molecular docking; Principal component analysis; QSAR
INDEX KEYWORDS: amyloid beta protein; apigeninidin chloride; citreorosein; epicatechin; isoliquiritigenin; luteolin; maritimetin; morin; naringenin; polyphenol derivative; quercetin; quercetin 3 methyl ether; robinetin; solvent; taxifolin; transilitin; unclassified drug, Article; drug mechanism; drug potency; enzyme inhibition; molecular docking; molecular dynamics; multiple linear regression analysis; principal component analysis; protein aggregation; protein interaction; quantitative structure activity relation; surface area
PUBLISHER: Birkhauser Boston
DOI: 10.1007/s12039-016-1118-9
AUTHOR KEYWORDS: DFT; molecular switch; Photochromism; spectroscopy
INDEX KEYWORDS: Computation theory; Computational chemistry; Isomers; Molecular orbitals; Molecular structure; Photochromism; Spectroscopy, Density-functional methods; Frontier molecular orbitals; Light-sensitive molecular switches; Molecular electrostatic potentials; Molecular switches; Reactivity descriptors; Spectroscopic investigations; Time dependent density functional theory, Density functional theory
PUBLISHER: Springer India
DOI: 10.1134/S0030400X16080038
INDEX KEYWORDS: Electronic properties; Energy gap; Nonlinear optics; Optical properties; Photochromism; Potential energy; Quantum chemistry; Urea, Computational studies; Methoxybenzaldehyde; Non-linear optical properties; Photochromic compound; Spectroscopic investigations; Time-dependent DFT; Transition structures; UV-Visible spectra, Activation energy
PUBLISHER: Maik Nauka-Interperiodica Publishing
DOI: 10.1080/07391102.2015.1081571
AUTHOR KEYWORDS: docking; fluorescence; molecular dynamics; secondary structure; surfactant
INDEX KEYWORDS: adenosine deaminase; anionic surfactant; cationic surfactant; dodecyl derivative; hexadecyl derivative; octyl derivative; unclassified drug; adenosine deaminase; anion; cation; protein binding; surfactant, Article; chemical interaction; chemical reaction; circular dichroism; comparative study; concentration (parameters); enzyme active site; enzyme denaturation; enzyme structure; fluorescence analysis; gyration; mathematical computing; molecular docking; molecular dynamics; priority journal; protein stability; spectroscopy; surface area; binding site; chemistry; conformation; metabolism; molecular model, Adenosine Deaminase; Anions; Binding Sites; Catalytic Domain; Cations; Models, Molecular; Molecular Conformation; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; Spectrum Analysis; Surface-Active Agents
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1080/00268976.2016.1178822
AUTHOR KEYWORDS: molecular switch; Schiff base; spectroscopic investigation; tautomerism
INDEX KEYWORDS: Computational chemistry; Cyclic voltammetry; Hydrogen bonds; Molecular orbitals; Urea, Frontier molecular orbitals; Molecular electrostatic potentials; Molecular switches; Nonlinear optical properties; Reactivity descriptors; Schiff-base; Spectroscopic investigations; tautomerism, Spectroscopic analysis
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1016/j.molstruc.2016.02.024
AUTHOR KEYWORDS: 1H NMR and UV spectra; DFT; Schiff base; Tautomerism
INDEX KEYWORDS: Chemical bonds; Complexation; Hydrogen bonds; Nuclear magnetic resonance spectroscopy; Phase equilibria; Solvents; Ultraviolet spectroscopy, Different solvents; Intramolecular hydrogen bonding; Nmr and uv spectrum; Reactivity parameters; Schiff-base; Tautomeric equilibria; Tautomerism; Theoretical calculations, Density functional theory
PUBLISHER: Elsevier
DOI: 10.1007/s11164-015-2084-4
AUTHOR KEYWORDS: 2-Methyl-4-quinolinol; 1H NMR and UV spectra; DFT; FT-IR; Hydrogen bonded dimer; NBO analysis
INDEX KEYWORDS: Chemical bonds; Conformations; Electronic properties; Hydrogen; Hydrogen bonds; Molecules; Nuclear magnetic resonance; Potential energy; Quantum theory; Ultraviolet spectroscopy, 2-Methyl-4-quinolinol; DFT; Hydrogen-bonded dimers; NBO analysis; Nmr and uv spectrum, Dimers
PUBLISHER: Springer Netherlands
DOI: 10.22036/pcr.2016.11742
AUTHOR KEYWORDS: Carbon nanotube (CNT); Denaturation; Helix; Human serum albumin (HSA); Molecular dynamics simulation
PUBLISHER: Iranian Chemical Society
DOI: 10.1134/S0036024415110059
AUTHOR KEYWORDS: carbon nanotube; flow of water; free energy; molecular dynamics simulation; orthogonal and axial electric field
INDEX KEYWORDS: Electric fields; Flow of water; Free energy; Hydraulics; Molecular dynamics; Molecules; Nanotubes; Yarn, Electric field strength; Electric-field directions; Molecular dynamics simulations; Orthogonal electric fields; Reverse behavior; Water molecule; Water permeation; Water transportation, Carbon nanotubes
PUBLISHER: Maik Nauka-Interperiodica Publishing
DOI: 10.1007/s11164-014-1857-5
AUTHOR KEYWORDS: 3-Methyl-4-(thiophen-2-ylmethylene)isoxazol-5(4H)-one; DFT; Fukui function; Isoxazol-5(4H)-ones; NBO analysis; NMR and UV spectra
INDEX KEYWORDS: Computation theory; Density functional theory; Electronic properties; Molecular orbitals; Synthesis (chemical); Thermodynamic stability; Ultraviolet spectroscopy; Unsaturated compounds, 3-Methyl-4-(thiophen-2-ylmethylene)isoxazol-5(4H)-one; DFT; Fukui functions; Isoxazol-5(4H)-ones; NBO analysis; Nmr and uv spectrum, Thermogravimetric analysis
PUBLISHER: Kluwer Academic Publishers
DOI: 10.1007/s11224-015-0571-2
AUTHOR KEYWORDS: DFT; Intramolecular proton transfer; Schiff base; Spectroscopy
PUBLISHER: Springer New York LLC
DOI: 10.1080/07391102.2014.963674
AUTHOR KEYWORDS: binding; DNA; docking; molecular dynamics simulation; porphyrin; resonance light scattering
INDEX KEYWORDS: iron; oligodeoxyribonucleotide; porphyrin, chemical structure; chemistry; circular dichroism; conformation; molecular docking; molecular dynamics; osmolarity, Circular Dichroism; Iron; Models, Molecular; Molecular Conformation; Molecular Docking Simulation; Molecular Dynamics Simulation; Oligodeoxyribonucleotides; Osmolar Concentration; Porphyrins
PUBLISHER: Taylor and Francis Ltd.
DOI: 10.1016/j.ijbiomac.2015.03.016
AUTHOR KEYWORDS: Calf-thymus DNA; Schiff-base; Spectroscopy
INDEX KEYWORDS: 1,3 bis(2 hydroxy 3 methoxybenzylidene)urea; 1,3 bis(2 hydroxy 3 methoxybenzylidene)urea nickel; 1,3 bis(2 hydroxybenzylidene)urea; calf thymus DNA; DNA; DNA; DNA fragment; nitrogen oxide; Schiff base; Schiff base; unclassified drug, absorption spectroscopy; animal; Article; atom; binding affinity; binding site; bovine; chemistry; circular dichroism; conformation; cyclic potentiometry; DNA binding; DNA structure; electrochemical analysis; electrochemistry; fluorescence; hydrogen bond; interactions with DNA; metabolism; molecular docking; molecular docking; molecular dynamics; molecular dynamics; nonhuman; Scatchard plot; temperature; thermostability; viscometry; viscosity, Animals; Cattle; chemistry; chemistry; chemistry; DNA; Electrochemistry; metabolism; metabolism; Molecular Docking Simulation; Molecular Dynamics Simulation; Nitrogen Oxides; Nucleic Acid Conformation; Schiff Bases; Temperature
PUBLISHER: Elsevier B.V.
DOI: 10.1016/j.ica.2015.03.006
AUTHOR KEYWORDS: ct-DNA; Ligand binding; Molecular dynamic simulation; Palladium complexes; Spectroscopy
PUBLISHER: Elsevier S.A.
DOI: 10.1002/bkcs.10039
AUTHOR KEYWORDS: Drug delivery; Encapsulation; Molecular dynamics simulation; Multiple linear regressions; Radius of gyration
INDEX KEYWORDS: Aromatic compounds; Carbon; Drug delivery; Drug interactions; Encapsulation; Free energy; Molecular dynamics; Molecules; Regression analysis; Yarn, Free energy of interactions; Free-energy calculations; Molecular dynamics simulations; Multiple linear regressions; Potential of mean force; Quantitative structure property relationships; Radius of gyration; Regression parameters, Carbon nanotubes
PUBLISHER: Korean Chemical Society
DOI: 10.5935/0103-5053.20140242
AUTHOR KEYWORDS: Carbon nanotube; Linear interaction energy; Molecular dynamics simulation; Tretinoin
PUBLISHER: Sociedade Brasileira de Quimica
DOI: 10.1016/j.aca.2015.05.055
AUTHOR KEYWORDS: Aeromonas hydrophila; Biosensor; Cerium oxide; Fast Fourier transforms; Graphene oxide; Square wave voltammetry
INDEX KEYWORDS: Biosensors; Carbon; Cerium; Cerium compounds; DNA; Electrodes; Fish ponds; Glass membrane electrodes; Graphene; Nanoparticles; Oligonucleotides; Oxides; Polyaniline; Signal detection; Signal receivers; Voltammetry, Aeromonas hydrophila; Cerium oxides; Chemically reduced graphene oxides; Electrochemical DNA biosensors; Graphene oxides; Modified electrode surfaces; Modified glassy carbon electrode; Square wave voltammetry, Fast Fourier transforms, aerolysin; bacterial DNA; carbon; cerium oxide; graphene oxide; nanoparticle; polyaniline; ruthenium derivative; single stranded DNA; bacterial DNA; ceric oxide; cerium; graphite; nanoparticle; oxide, Aeromonas hydrophila; Article; bacterium detection; base mispairing; biosensor; DNA extraction; DNA hybridization; DNA sequence; electrochemistry; electrode; equipment design; fast Fourier transform square wave voltammetry; Fourier analysis; immobilization; molecular docking; nonhuman; nucleotide sequence; oxidation reduction state; potentiometry; priority journal; Aeromonas hydrophila; chemistry; electrochemical analysis; genetic procedures; nucleotide sequence; oxidation reduction reaction; surface property, Aeromonas hydrophila; Base Sequence; Biosensing Techniques; Cerium; DNA, Bacterial; Electrochemical Techniques; Electrodes; Fourier Analysis; Graphite; Molecular Docking Simulation; Nanoparticles; Oxidation-Reduction; Oxides; Surface Properties
PUBLISHER: Elsevier
DOI: 10.5012/bkcs.2014.35.5.1440
AUTHOR KEYWORDS: Molecular dynamics simulation; Multivariate curve resolution; Phthalocyanine; Solvent effect; Spectroscopy
INDEX KEYWORDS: Dimers; Dimethyl sulfoxide; Dissociation; Enthalpy; Entropy; Molecular dynamics; Nitrogen compounds; Organic solvents; Phase equilibria; Solvents; Spectroscopy, Molecular dynamics calculation; Molecular dynamics simulations; Multivariate curve resolution; Multivariate curve resolution analysis; Phthalocyanine; Radial distribution functions; Root mean square deviations; Solvent effects, Aggregates
PUBLISHER: Korean Chemical Society
DOI: 10.1016/j.molstruc.2014.01.040
AUTHOR KEYWORDS: Density functional theory; NBO; Photochromism; QST3; Spectroscopy
DOI: 10.1007/s00044-013-0701-6
AUTHOR KEYWORDS: Molecular docking; Principal component analysis; QSAR; Reverse transcriptase
INDEX KEYWORDS: anti human immunodeficiency virus agent; diaryltriazine derivative; RNA directed DNA polymerase; RNA directed DNA polymerase inhibitor; triazine; triazine derivative; unclassified drug, antiviral activity; article; binding kinetics; chemometrics; drug protein binding; enzyme substrate complex; Human immunodeficiency virus 1; hydrogen bond; molecular docking; multiple linear regression analysis; principal component analysis; principal component regression analysis; quantitative structure activity relation; regression analysis
DOI: 10.1016/j.molliq.2014.04.015
AUTHOR KEYWORDS: DFT calculations; DPPH radical; Ethanol-water mixtures; Kinetic solvent effect; Naringenin; Reichardt and KAT parameters
PUBLISHER: Elsevier
AUTHOR KEYWORDS: Glycine derivatives; HSA denaturation; Molecular dynamics simulation; Pd(II) complex
INDEX KEYWORDS: human serum albumin; palladium complex; organometallic compound; palladium; serum albumin, absorption spectroscopy; Article; beta sheet; conformational transition; drug binding site; drug protein binding; drug synthesis; enthalpy; equilibrium constant; fluorescence; fluorescence spectroscopy; Hill coefficient; hydrogen bond; macromolecule; molecular dynamics; molecular interaction; pH; priority journal; protein denaturation; protein interaction; protein secondary structure; protein unfolding; surface area; temperature; chemical structure; chemistry; human; spectrofluorometry; synthesis; thermodynamics; ultraviolet spectrophotometry, Humans; Molecular Dynamics Simulation; Molecular Structure; Organometallic Compounds; Palladium; Serum Albumin; Spectrometry, Fluorescence; Spectrophotometry, Ultraviolet; Thermodynamics
PUBLISHER: Bentham Science Publishers B.V.
DOI: 10.1007/s13738-014-0407-9
AUTHOR KEYWORDS: Artificial tyrosinase; Bi-copper(II) complex; Dopamine; Enzyme kinetic; Voltammetiric study
PUBLISHER: Springer Verlag
DOI: 10.1007/s00706-013-1032-5
AUTHOR KEYWORDS: DNA; Fluorescence spectroscopy; Gold complex; Intercalation compounds; Ligand docking
DOI: 10.1007/s12039-013-0411-0
AUTHOR KEYWORDS: aggregation; molecular dynamics simulation; Porphyrin; radial distribution function; sorbitol; urea
INDEX KEYWORDS: Guanidinium chlorides; Hydration layers; Inhibition effect; Molecular dynamics simulations; Osmolytes; Radial distribution functions; sorbitol; Target species, Agglomeration; Alcohols; Chlorine compounds; Hydration; Metabolism; Molecular dynamics; Urea, Porphyrins
DOI: 10.1016/j.ijbiomac.2012.12.042
AUTHOR KEYWORDS: Adenosine deaminase; Docking; Hydrogen bond; Ionic liquid; Molecular dynamics simulation; Tertiary structure
INDEX KEYWORDS: 1 allyl 3 methyl imidazolium; 1 octhyl 3 methyl imidazolium; adenosine deaminase; imidazole derivative; ionic liquid; phosphate buffered saline; unclassified drug, article; controlled study; drug effect; drug structure; enzyme activity; enzyme conformation; fluorescence analysis; hydrogen bond; hydrophilicity; hydrophobicity; molecular docking; molecular dynamics; protein interaction; simulation; structure activity relation; ultraviolet spectrophotometry, Adenosine Deaminase; Allyl Compounds; Binding Sites; Borates; Catalytic Domain; Enzyme Activation; Imidazoles; Ionic Liquids; Kinetics; Ligands; Molecular Conformation; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; Protein Conformation
DOI: 10.22036/pcr.2013.3319
AUTHOR KEYWORDS: Heat capacity; Intermediate; Phase transition; Polyalanine; Thermal stability
PUBLISHER: Iranian Chemical Society
DOI: 10.1007/s13738-012-0086-3
AUTHOR KEYWORDS: DNA-complex; Electrostatic interaction; Fluorescence; Intercalation
AUTHOR KEYWORDS: α-glucosidase; Docking; Homology modeling; Inhibition; Molecular dynamics simulation; QSAR
DOI: 10.1142/S1088424612500915
AUTHOR KEYWORDS: aggregation; CMC; ionic liquid; molecular dynamics simulation; porphyrin; rate constant
PUBLISHER: World Scientific Publishing Co. Pte Ltd
DOI: 10.5012/bkcs.2011.32.9.3411
AUTHOR KEYWORDS: Binding constant; Circular dichroism; Fluorescence; Inhibition constant; Porphyrin
INDEX KEYWORDS: Adenosine deaminases; Binding constant; Cationic porphyrin; Fluorescence spectrophotometry; Inhibition constant; Molecular docking; pH range; Secondary structures; Structural studies; UV-vis spectrophotometry, Dichroism; Fluorescence; Molecular dynamics; pH effects; Potassium iodide; Spectrophotometry, Porphyrins
DOI: 10.1142/S1088424611003215
AUTHOR KEYWORDS: equilibrium constant; molecular dynamics simulation; porphyrin aggregation; QSPR; rate constant
PUBLISHER: World Scientific Publishing Co. Pte Ltd
DOI: 10.1080/07391102.2011.10507385
AUTHOR KEYWORDS: Apoptosis; Cytotoxic; HAS; Pd(II) complex; Quenching; Thermodynamic parameters
INDEX KEYWORDS: 2,2' bipyridin butylglycinato palladium nitrate; antineoplastic metal complex; human serum albumin; palladium complex; tryptophan; unclassified drug, albumin blood level; alpha helix; antineoplastic activity; apoptosis; article; binding site; cancer inhibition; cell strain K 562; circular dichroism; concentration response; controlled study; drug cytotoxicity; drug determination; drug protein binding; drug structure; fluorescence analysis; fluorescence resonance energy transfer; human; human cell; hydrophobicity; in vitro study; photochemical quenching; priority journal; thermodynamics; ultraviolet spectrophotometry
AUTHOR KEYWORDS: Anthraquinones; Cyclic voltammetry; Quantitative structure-property relationship (QSPR); Self consistent reaction field; Solvent effect
PUBLISHER: Electrochemical Science Group
DOI: 10.1063/1.3261849
INDEX KEYWORDS: Arbitrary systems; Confined systems; Entropy production; Equilibrium reactions; Le chatelier's principles; Mathematical expressions; Molecular levels; Phase functions; Relative probability; Small systems; Temperature changes; Temperature increase; Thermal relaxation process; Time integrals, Chemical reactions; Computer simulation; Thermal effects, Functions, polyglutamic acid, article; chemical model; chemistry; computer simulation; probability; protein conformation; protein folding; temperature; thermodynamics, Computer Simulation; Models, Chemical; Polyglutamic Acid; Probability; Protein Conformation; Protein Folding; Temperature; Thermodynamics
DOI: 10.5012/bkcs.2009.30.11.2523
AUTHOR KEYWORDS: Binding constant; Enzyme inhibition; Principal component analysis; QSAR
INDEX KEYWORDS: Active site; Adenosine deaminases; Aromatic ligands; Binding constant; Case analysis; Competitive behavior; Competitive inhibition; Dinitro aromatic compounds; Enzyme-substrate complexes; Experimental values; Free energy of binding; Inhibition constants; Molecular docking; Phosphate buffers; QSAR studies; Structure activity relationships; UV-vis spectrophotometry, Aromatic compounds; Binding energy; Docking; Enzymes; Financial data processing; Ligands; Molecular modeling; pH effects; Principal component analysis; Sulfur compounds, Enzyme inhibition
DOI: 10.5012/bkcs.2008.29.10.2009
AUTHOR KEYWORDS: Cross validation; Geometrical descriptors; Polymer; Semi-empirical; Thermal decomposition temperature
INDEX KEYWORDS: Decomposition; Linear regression; Thermolysis, Correlation coefficient; Cross validation; Descriptors; Multiple linear regressions; Semi-empirical; Stepwise methods; Thermal decomposition temperature; Variable selection, Polymers
PUBLISHER: Korean Chemical Society
DOI: 10.1016/j.ijbiomac.2008.04.007
AUTHOR KEYWORDS: Enzyme activity; Molecular dynamics; Secondary structure
INDEX KEYWORDS: adenosine deaminase; alcohol; dodecyl sulfate sodium; dodecyltrimethylammonium bromide; methanol; sodium chloride; sodium sulfate; solvent; surfactant, article; chemical interaction; circular dichroism; computer simulation; enzyme activity; enzyme structure; molecular dynamics; spectrophotometry; surface charge; ultraviolet radiation, Adenosine Deaminase; Circular Dichroism; Ethanol; Kinetics; Methanol; Quantitative Structure-Activity Relationship; Quaternary Ammonium Compounds; Sodium Chloride; Sodium Dodecyl Sulfate; Solvents; Spectrophotometry, Ultraviolet; Sulfates; Surface-Active Agents
DOI: 10.1080/14756360701229085
AUTHOR KEYWORDS: Adenosine deaminase inhibitors; Aspirin; Diclofenac; Principal component analysis; QSAR; Quantitative structure-activity relationship
INDEX KEYWORDS: acetylsalicylic acid; adenosine deaminase; diclofenac, animal cell; article; calorimetry; competitive inhibition; controlled study; drug protein binding; enthalpy; enzyme activity; enzyme inhibition; inhibition kinetics; nonhuman; principal component analysis; priority journal; quantitative structure activity relation; spectrophotometry; thermodynamics; ultraviolet radiation, Adenosine Deaminase; Anti-Inflammatory Agents, Non-Steroidal; Aspirin; Binding, Competitive; Diclofenac; Enzyme Inhibitors; Kinetics; Models, Chemical; Models, Statistical; Nucleotides; Principal Component Analysis; Spectrophotometry, Ultraviolet; Structure-Activity Relationship; Temperature; Thermodynamics
DOI: 10.5012/bkcs.2007.28.5.730
AUTHOR KEYWORDS: Circular dichroism; Fluorescence; Human serum albumin; Isothermal titration calorimetery; Polyoxometalate
INDEX KEYWORDS: Blood; Coulomb interactions; Differential scanning calorimetry; Fluorescence; Molecular structure; Perturbation techniques; Thermodynamics, Circular dichroisms; Human serum albumin (HSA); Isothermal titration calorimetery; Polyoxometalate, Proteins
PUBLISHER: Korean Chemical Society
DOI: 10.1081/NCN-120030719
AUTHOR KEYWORDS: Adenine nucleosides; Adenosine deaminase; Cyclic and acyclic adenosine derivatives; QSAR analysis
INDEX KEYWORDS: adenine derivative; adenosine deaminase; buffer; nucleoside; sodium dihydrogen phosphate, article; binding affinity; cattle; chemical structure; dipole; electricity; kinetics; nonhuman; quantitative structure activity relation; quantum mechanics, Adenine; Adenosine Deaminase; Humans; Molecular Structure; Protein Binding; Quantitative Structure-Activity Relationship; Statistics, Ada; Bos taurus
AUTHOR KEYWORDS: Denaturation capacity; Hemoglobin; Hydrophobicity; Rate constant; Solvent effect; Stability; Surface tension
INDEX KEYWORDS: alcohol; dimer; dimethyl sulfoxide; edetic acid; formamide; glycerol; hemoglobin; hemoglobin A; hemoglobin d; hydrochloric acid; solvent; unclassified drug, absorption; article; calculation; chicken; comparative study; concentration (parameters); controlled study; hemolysate; human; hydrophobicity; kinetics; nonhuman; pH; protein denaturation; protein stability; sample; surface tension; temperature; time, Animals; Chickens; Dimerization; Dimethyl Sulfoxide; Ethanol; Formamides; Glycerol; Hemoglobin A; Hemoglobins, Abnormal; Humans; Kinetics; Protein Denaturation; Solvents; Surface Properties; Thermodynamics, Gallus gallus