Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy
Title: Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy
Author(s): Madan, Jitender; Gundala, Sushma R.; Kasetti, Yoganjaneyulu; et al.
Source: ANTI-CANCER DRUGS, 25 (6): 704-716 JUL 2014
Document Type: Article
Electro-Optics Characteristics of Organic Thin-Film by Employing Fluorinated Self-Assembled Monolayer
Title: Electro-Optics Characteristics of Organic Thin-Film by Employing Fluorinated Self-Assembled Monolayer
Author(s): Park, Sang-Geon; Mori, Tatsuo
Source: ECS SOLID STATE LETTERS, 3 (7): R29-R31 2014
Document Type: Article
Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Title: Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Author(s): Bryce, Richard A.; Hillier, Ian H.
Source: CURRENT PHARMACEUTICAL DESIGN, 20 (20): 3293-3302 2014
Document Type: Article
Probing aggregation and encapsulation behaviour of structurally akin ketocyanine dyes in aqueous media containing beta-cyclodextrin: A spectroscopic analysis
Title: Probing aggregation and encapsulation behaviour of structurally akin ketocyanine dyes in aqueous media containing beta-cyclodextrin: A spectroscopic analysis
Author(s): Kedia, Niraja; Sarkar, Amrita; Purkayastha, Pradipta; et al.
Source: JOURNAL OF MOLECULAR LIQUIDS, 195 (): 259-266 JUL 2014
Document Type: Article
New Quantitative Structure-Fragmentation Relationship Strategy for Chemical Structure Identification Using the Calculated Enthalpy of Formation as a Descriptor for the Fragments Produced in Electron Ionization Mass Spectrometry: A Case Study with Tetrachl
Title: New Quantitative Structure-Fragmentation Relationship Strategy for Chemical Structure Identification Using the Calculated Enthalpy of Formation as a Descriptor for the Fragments Produced in Electron Ionization Mass Spectrometry: A Case Study with Tetrachlorinated Biphenyls
Author(s): Dinca, Nicolae; Dragan, Simona; Dinca, Mihael; et al.
Source: ANALYTICAL CHEMISTRY, 86 (10): 4949-4955 MAY 20 2014
Document Type: Article
Ab initio study of dehalohydrogenation reaction of 2-halo-2,3-dihydrophosphinine
Title: Ab initio study of dehalohydrogenation reaction of 2-halo-2,3-dihydrophosphinine
Author(s): Il Beigi, H. Shirani; Nikbakht, M.; pour, P. Ghanbar
Source: JOURNAL OF STRUCTURAL CHEMISTRY, 55 (2): 217-222 MAR 2014
Document Type: Article
Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Title: Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Author(s): Mazack, Michael J. M.; Gao, Jiali
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article
Nectandra amazonum-Derived Flavonoids as COX-1 Inhibitors: In Vitro and Docking Studies
Title: Nectandra amazonum-Derived Flavonoids as COX-1 Inhibitors: In Vitro and Docking Studies
Author(s): Daniel Valdes-Barrera, Ivan; Enrique Cuca-Suarez, Luis; David Coy-Barrera, Ericsson
Source: NATURAL PRODUCT COMMUNICATIONS, 9 (5): 649-652 MAY 2014
Document Type: Article
Synthesis and biological activity of 4-aryl-3-benzoyl-5-phenylspiro [pyrrolidine-2.3 '-indolin]-2 '-one derivatives as novel potent inhibitors of advanced glycation end product
Title: Synthesis and biological activity of 4-aryl-3-benzoyl-5-phenylspiro [pyrrolidine-2.3 '-indolin]-2 '-one derivatives as novel potent inhibitors of advanced glycation end product
Author(s): Kaur, Anjandeep; Singh, Baldev; Vyas, Bhawna; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 79 (): 282-289 MAY 22 2014
Document Type: Article
Modeling charge transport in C-60-based self-assembled monolayers for applications in field-effect transistors
Title: Modeling charge transport in C-60-based self-assembled monolayers for applications in field-effect transistors
Author(s): Leitherer, S.; Jaeger, C. M.; Halik, M.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (20): MAY 28 2014
Document Type: Article
Comparative Studies on Two 1,8-Naphthalimide Derivatives with Experimental and Theoretical Methods
Title: Comparative Studies on Two 1,8-Naphthalimide Derivatives with Experimental and Theoretical Methods
Author(s): Zhao Pu-Su; Jing Long; Li Yu-Feng; et al.
Source: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 33 (5): 676-686 2014
Document Type: Article
Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli
Title: Network reaction of 2,6-bis(2-hydroxybenzilidene)cyclohexanone by external stimuli
Author(s): Pana, Ana-Maria; Badea, Valentin; Banica, Radu; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 283 (): 22-28 JUN 1 2014
Document Type: Article
Quantum mechanical/molecular mechanical studies of zinc hydrolases
Title: Quantum mechanical/molecular mechanical studies of zinc hydrolases
Author(s): Xu, Dingguo; Cui, Qiang; Guo, Hua
Source: INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 33 (1): 1-41 JAN 2 2014
Document Type: Review
QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices
Title: QSPR prediction of chromatographic retention times of pesticides: Partition and fractal indices
Author(s): Torrens, Francisco; Castellano, Gloria
Source: JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART B-PESTICIDES FOOD CONTAMINANTS AND AGRICULTURAL WASTES, 49 (6): 400-407 JUN 3 2014
Document Type: Article
A novel water soluble solvatochromic probe as a micropolarity reporter for homogeneous and microheterogeneous media
Title: A novel water soluble solvatochromic probe as a micropolarity reporter for homogeneous and microheterogeneous media
Author(s): Sarkar, Amrita; Kedia, Niraja; Bagchi, Sanjib
Source: JOURNAL OF LUMINESCENCE, 151 (): 111-122 JUL 2014
Document Type: Article
Fragmentation of the adenine and guanine molecules induced by electron collisions
Title: Fragmentation of the adenine and guanine molecules induced by electron collisions
Author(s): Minaev, B. F.; Shafranyosh, M. I.; Svida, Yu Yu; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (17): MAY 7 2014
Document Type: Article
ANALYSIS OF ACID-BASE PROPERTIES OF SOME p-SUBSTITUTED AROMATIC HYDRAZONES IN AQUEOUS PERCHLORIC ACID BY SPECTROPHOTOMETRIC AND SEMIEMPIRICAL METHODS
Title: ANALYSIS OF ACID-BASE PROPERTIES OF SOME p-SUBSTITUTED AROMATIC HYDRAZONES IN AQUEOUS PERCHLORIC ACID BY SPECTROPHOTOMETRIC AND SEMIEMPIRICAL METHODS
Author(s): Jankulovska, Mirjana S.; Spirevska, Ilinka
Source: MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING, 33 (1): 85-94 2014
Document Type: Article
Solvent Variables Controlling Electric Double Layer Capacitance at the Metal-Solution Interface
Title: Solvent Variables Controlling Electric Double Layer Capacitance at the Metal-Solution Interface
Author(s): Hou, Yongdan; Aoki, Koichi Jeremiah; Chen, Jingyuan; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 118 (19): 10153-10158 MAY 15 2014
Document Type: Article
Novel Ferrocene Derivatives with Polycyclic Spatial Groups: Synthesis and Application
Title: Novel Ferrocene Derivatives with Polycyclic Spatial Groups: Synthesis and Application
Author(s): Barbakadze, Kh.; Lekishvili, G.; Lekishvili, N.
Source: ASIAN JOURNAL OF CHEMISTRY, 26 (5): 1315-1317 MAR 2014
Document Type: Article
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package
Title: Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package
Author(s): Borbulevych, Oleg Y.; Plumley, Joshua A.; Martin, Roger I.; et al.
Source: ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 70 (): 1233-1247 MAY 2014
Document Type: Article
FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems
Title: FIREBALL/AMBER: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems
Author(s): Mendieta-Moreno, Jesus I.; Walker, Ross C.; Lewis, James P.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5): 2185-2193 MAY 2014
Document Type: Article
How Accurate Are Transition States from Simulations of Enzymatic Reactions?
Title: How Accurate Are Transition States from Simulations of Enzymatic Reactions?
Author(s): Doron, Dvir; Kohen, Amnon; Nam, Kwangho; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (5): 1863-1871 MAY 2014
Document Type: Article
Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives
Title: Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives
Author(s): Chidiebere, Maduabuchi A.; Oguzie, Emeka E.; Liu, Li; et al.
Source: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53 (18): 7670-7679 MAY 7 2014
Document Type: Article
Design and Syntheses of Anti-Tuberculosis Agents Inspired by BTZ043 Using a Scaffold Simplification Strategy
Title: Design and Syntheses of Anti-Tuberculosis Agents Inspired by BTZ043 Using a Scaffold Simplification Strategy
Author(s): Tiwari, Rohit; Moellmann, Ute; Cho, Sanghyun; et al.
Source: ACS MEDICINAL CHEMISTRY LETTERS, 5 (5): 587-591 MAY 2014
Document Type: Article
Stereochemistry of Methoxylated Flavonoids from Artemisia semiarida
Title: Stereochemistry of Methoxylated Flavonoids from Artemisia semiarida
Author(s): Turdybekov, K. M.; Rakhimova, B. B.; Makhmutova, A. S.; et al.
Source: CHEMISTRY OF NATURAL COMPOUNDS, 50 (1): 135-136 MAR 2014
Document Type: Article
Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy
Title: Two-dimensional functional molecular nanoarchitectures - Complementary investigations with scanning tunneling microscopy and X-ray spectroscopy
Author(s): Klappenberger, Florian
Source: PROGRESS IN SURFACE SCIENCE, 89 (1): 1-55 FEB 2014
Document Type: Review
Synthesis and evaluation of (-)-Massoialactone and analogues as potential anticancer and anti-inflammatory agents
Title: Synthesis and evaluation of (-)-Massoialactone and analogues as potential anticancer and anti-inflammatory agents
Author(s): Barros, Maria E. S. B.; Freitas, Juliano C. R.; Oliveira, Juliana M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 76 (): 291-300 APR 9 2014
Document Type: Article
The Structural Modeling of the Interaction between Levofloxacin and the Mycobacterium tuberculosis Gyrase Catalytic Site Sheds Light on the Mechanisms of Fluoroquinolones Resistant Tuberculosis in Colombian Clinical Isolates
Title: The Structural Modeling of the Interaction between Levofloxacin and the Mycobacterium tuberculosis Gyrase Catalytic Site Sheds Light on the Mechanisms of Fluoroquinolones Resistant Tuberculosis in Colombian Clinical Isolates
Author(s): Alvarez, N.; Zapata, E.; Mejia, G. I.; et al.
Source: BIOMED RESEARCH INTERNATIONAL, 2014
Document Type: Article
Other SNAr Substitution Pathways
Title: Other SNAr Substitution Pathways
Author(s): Terrier, Francois
Source: MODERN NUCLEOPHILIC AROMATIC SUBSTITUTION, 423-463 2013
Document Type: Article; Book Chapter
Quantum-Informed Multiscale M&S for Energetic Materials
Title: Quantum-Informed Multiscale M&S for Energetic Materials
Author(s): Taylor, DeCarlos E.; Rice, Betsy M.
Source: ADVANCES IN QUANTUM CHEMISTRY, VOL 69, 69 (): 171-219 2014
Document Type: Review; Book Chapter
New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Title: New experimental and theoretical approach in Eu2O3 microspheres: From synthesis to a study of the energy transfer
Author(s): Viana, Rodrigo da Silva; Lago Falcao, Eduardo Henrrique; Lisboa Dutra, Jose Diogo; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 281 (): 1-7 MAY 1 2014
Document Type: Article
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Title: Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Author(s): Ellingson, Benjamin A.; Geballe, Matthew T.; Wlodek, Stanislaw; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 289-298 MAR 2014
Document Type: Article
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Title: Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Author(s): Boulanger, Eliot; Thiel, Walter
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1795-1809 APR 2014
Document Type: Article
A combined experimental and computational study of the esterification reaction of glycerol with acetic acid
Title: A combined experimental and computational study of the esterification reaction of glycerol with acetic acid
Author(s): Alejandro Bedogni, Gabriel; Liliana Padro, Cristina; Beatriz Okulik, Nora
Source: JOURNAL OF MOLECULAR MODELING, 20 (4): APR 2014
Document Type: Article
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge
Title: Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge
Author(s): Genheden, Samuel; Martinez, Ana I. Cabedo; Criddle, Michael P.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 187-200 MAR 2014
Document Type: Article
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Title: Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
Author(s): Koziara, Katarzyna B.; Stroet, Martin; Malde, Alpeshkumar K.; et al.
Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 28 (3): 221-233 MAR 2014
Document Type: Article
Tailored Donor-Acceptor Polymers with an A-D1-A-D2 Structure: Controlling Intermolecular Interactions to Enable Enhanced Polymer Photovoltaic Devices
Title: Tailored Donor-Acceptor Polymers with an A-D1-A-D2 Structure: Controlling Intermolecular Interactions to Enable Enhanced Polymer Photovoltaic Devices
Author(s): Qin, Tianshi; Zajaczkowski, Wojciech; Pisula, Wojciech; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136 (16): 6049-6055 APR 23 2014
Document Type: Article
Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods
Title: Integrated QSPR models to predict the soil sorption coefficient for a large diverse set of compounds by using different modeling methods
Author(s): Shao, Yonghua; Liu, Jining; Wang, Meixia; et al.
Source: ATMOSPHERIC ENVIRONMENT, 88 (): 212-218 MAY 2014
Document Type: Article
Marsupellins A-F, ent-Longipinane-Type Sesquiterpenoids from the Chinese Liverwort Marsupella alpine with Acetylcholinesterase Inhibitory Activity
Title: Marsupellins A-F, ent-Longipinane-Type Sesquiterpenoids from the Chinese Liverwort Marsupella alpine with Acetylcholinesterase Inhibitory Activity
Author(s): Zhang, Jiaozhen; Fan, Peihong; Zhu, Rongxiu; et al.
Source: JOURNAL OF NATURAL PRODUCTS, 77 (4): 1031-1036 APR 2014
Document Type: Article
Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis
Title: Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis
Author(s): Zorzi, Rodrigo Rocha; Jorge, Salomao Doria; Palace-Berl, Fanny; et al.
Source: BIOORGANIC & MEDICINAL CHEMISTRY, 22 (10): 2844-2854 MAY 15 2014
Document Type: Article
Synthesis of rigid and C-2-symmetric pyridino-15-crown-5 type macrocycles bearing diamide-diester functions: enantiomeric recognition for chiral primary organoammonium perchlorate salts
Title: Synthesis of rigid and C-2-symmetric pyridino-15-crown-5 type macrocycles bearing diamide-diester functions: enantiomeric recognition for chiral primary organoammonium perchlorate salts
Author(s): Seker, Sevil; Baris, Deniz; Arslan, Nevin; et al.
Source: TETRAHEDRON-ASYMMETRY, 25 (5): 411-417 MAR 15 2014
Document Type: Article
Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments
Title: Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments
Author(s): Ruiz, Alberto; Morera-Boado, Cercis; Almagro, Luis; et al.
Source: JOURNAL OF ORGANIC CHEMISTRY, 79 (8): 3473-3486 APR 18 2014
Document Type: Article
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
Title: Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
Author(s): Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; et al.
Source: ACCOUNTS OF CHEMICAL RESEARCH, 47 (4): 1155-1164 APR 2014
Document Type: Review
Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure
Title: Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure
Author(s): Lazutin, A. A.; Glagolev, M. K.; Vasilevskaya, V. V.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 140 (13): APR 7 2014
Document Type: Article
Nonclassical antifolates, part 5. Benzodiazepine analogs as a new class of DHFR inhibitors: Synthesis, antitumor testing and molecular modeling study
Title: Nonclassical antifolates, part 5. Benzodiazepine analogs as a new class of DHFR inhibitors: Synthesis, antitumor testing and molecular modeling study
Author(s): El-Subbagh, Hussein I.; Hassan, Ghada S.; El-Messery, Shahenda M.; et al.
Source: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 74 (): 234-245 MAR 3 2014
Document Type: Article
Effects of Preparation Conditions of Poly(lactide-co-glycolide) Nanoparticles Loaded with Amphiphilic Porphyrins and Their Photoactivities
Title: Effects of Preparation Conditions of Poly(lactide-co-glycolide) Nanoparticles Loaded with Amphiphilic Porphyrins and Their Photoactivities
Author(s): da Silveira, Juliana Machado; da Silva, Andre Romero; Senge, Mathias O.; et al.
Source: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 14 (8): 6274-6286 AUG 2014
Document Type: Article
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
Title: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
Author(s): Korth, Martin
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16 (17): 7919-7926 2014
Document Type: Article
Nitensidine A, a guanidine alkaloid from Pterogyne nitens, is a novel substrate for human ABC transporter ABCB1
Title: Nitensidine A, a guanidine alkaloid from Pterogyne nitens, is a novel substrate for human ABC transporter ABCB1
Author(s): Tajima, Yasuhiro; Nakagawa, Hiroshi; Tamura, Ai; et al.
Source: PHYTOMEDICINE, 21 (3): 323-332 FEB 15 2014
Document Type: Article
Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water-The Effect of the Force Field
Title: Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water-The Effect of the Force Field
Author(s): Tang, Xueming; Koenig, Peter H.; Larson, Ronald G.
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 118 (14): 3864-3880 APR 10 2014
Document Type: Article
Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues
Title: Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues
Author(s): Varejao, Jodieh O. S.; Barbosa, Luiz C. A.; Maltha, Celia R. A.; et al.
Source: ELECTROCHIMICA ACTA, 120 (): 334-343 FEB 20 2014
Document Type: Article