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76.

3282
Accesses

Research article   Open Access Highly Accessed

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Zsolt Bikadi, Eszter Hazai Journal of Cheminformatics 2009, 1:15 (11 September 2009)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central | Graphical abstract

77.

3275
Accesses

Research article   Open Access Highly Accessed

Blind trials of computer-assisted structure elucidation software

Arvin Moser, Mikhail E Elyashberg, Antony J Williams, Kirill A Blinov, Joseph C DiMartino Journal of Cheminformatics 2012, 4:5 (9 February 2012)

Abstract | Full text | PDF | PubMed | Graphical abstract

78.

3269
Accesses

Commentary   Open Access Highly Accessed

Open access and open source in chemistry

Matthew H Todd Chemistry Central Journal 2007, 1:3 (19 February 2007)

Abstract | Full text | PDF | PubMed |  Editor’s summary

Matthew Todd, University of Sydney, discusses open access and open source, with recent examples relevant to chemistry, highlighting the differences between the two, and the strengths of both.

79.

3251
Accesses

Research article   Open Access Highly Accessed

The Effect of the CO3 2- to Ca2+ Ion activity ratio on calcite precipitation kinetics and Sr2+ partitioning

Tsigabu A Gebrehiwet, George D Redden, Yoshiko Fujita, Mikala S Beig, Robert W Smith Geochemical Transactions 2012, 13:1 (26 January 2012)

Abstract | Full text | PDF | PubMed | Graphical abstract

80.

3243
Accesses

Research article   Open Access Highly Accessed

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

Sam Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus D Hanwell, Peter Murray-Rust, Paul Sherwood, Jens Thomas, Joe Townsend Journal of Cheminformatics 2011, 3:38 (14 October 2011)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central

81.

3242
Accesses

Software   Open Access Highly Accessed

The PubChem chemical structure sketcher

Wolf D Ihlenfeldt, Evan E Bolton, Stephen H Bryant Journal of Cheminformatics 2009, 1:20 (17 December 2009)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central | Graphical abstract

82.

3239
Accesses

Research article   Open Access Highly Accessed

A disposable biosensor based on immobilization of laccase with silica spheres on the MWCNTs-doped screen-printed electrode

Yuanting Li, Li Zhang, Meng Li, Zhigang Pan, Dawei Li Chemistry Central Journal 2012, 6:103 (17 September 2012)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central |  Editor’s summary | Graphical abstract

A novel biosensor constructed by immobilizing laccase with silica spheres on MWCNT-doped screen-printed electrodes could detect dopamine in a rapid, selective and sensitive way. This approach offers the potential to create biosensors without using cross-linking reagents.

83.

3227
Accesses

Research article   Open Access Highly Accessed

Salicylic acid functionalized silica-coated magnetite nanoparticles for solid phase extraction and preconcentration of some heavy metal ions from various real samples

M Reza Shishehbore, Abbas Afkhami, Hasan Bagheri Chemistry Central Journal 2011, 5:41 (15 July 2011)

Abstract | Full text | PDF | PubMed | Graphical abstract

84.

3190
Accesses

Research article   Open Access Highly Accessed

Ozone oxidation of antidepressants in wastewater –Treatment evaluation and characterization of new by-products by LC-QToFMS

André Lajeunesse, Mireille Blais, Benoît Barbeau, Sébastien Sauvé, Christian Gagnon Chemistry Central Journal 2013, 7:15 (25 January 2013)

Abstract | Full text | PDF | PubMed |  Editor’s summary | Graphical abstract

The fate of 14 antidepressant drugs was examined in wastewater from a primary sewage treatment plant. It was found that ozonation of the effluent led to higher removal efficiencies than current primary treatment methods

85.

3183
Accesses

Methodology   Open Access Highly Accessed

Building an R&D chemical registration system

Elyette Martin, Aurélien Monge, Jacques-Antoine Duret, Federico Gualandi, Manuel C Peitsch, Pavel Pospisil Journal of Cheminformatics 2012, 4:11 (31 May 2012)

Abstract | Full text | PDF | PubMed | Graphical abstract

86.

3162
Accesses

Research article   Open Access Highly Accessed

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

Noel M O’Boyle Journal of Cheminformatics 2012, 4:22 (18 September 2012)

Abstract | Full text | PDF | PubMed | 1 comment | Graphical abstract

87.

3142
Accesses

Research article   Open Access

Phosphorus retention in calcareous soils and the effect of organic matter on its mobility

Ray von Wandruszka Geochemical Transactions 2006, 7:6 (12 June 2006)

Abstract | Full text | PDF | PubMed |  Editor’s summary

A survey of the interactions between phosphorus (P) species and the components of calcareous soils shows that both surface reactions and precipitation take place, especially in the presence of calcite and limestone.

88.

3130
Accesses

Perspectives   Open Access

The eightfold path to non-enzymatic RNA replication

Jack W Szostak Journal of Systems Chemistry 2012, 3:2 (3 February 2012)

Abstract | Full text | PDF |  Editor’s summary

The original RNA World model is based on the concept of an RNA replicase. However, non-enzymatic RNA replication overcomes some of the problems with this model, and recent findings suggesting that this may have been possible are discussed in this Perspective

89.

3121
Accesses

Research article   Open Access Highly Accessed

Study of the betulin enriched birch bark extracts effects on human carcinoma cells and ear inflammation

Cristina A Dehelean, Codruţa Şoica, Ionuţ Ledeţi, Mihaela Aluaş, Istvan Zupko, Atena Gǎluşcan, Simona Cinta-Pinzaru, Melania Munteanu Chemistry Central Journal 2012, 6:137 (19 November 2012)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central | Graphical abstract

90.

3108
Accesses

Methodology   Open Access Highly Accessed

chemf: A purely functional chemistry toolkit

Stefan Höck, Rainer Riedl Journal of Cheminformatics 2012, 4:38 (20 December 2012)

Abstract | Full text | PDF | ePUB | PubMed

91.

3083
Accesses

Research article   Open Access Highly Accessed

Geophysical monitoring and reactive transport modeling of ureolytically-driven calcium carbonate precipitation

Yuxin Wu, Jonathan B Ajo-Franklin, Nicolas Spycher, Susan S Hubbard, Guoxiang Zhang, Kenneth H Williams, Joanna Taylor, Yoshiko Fujita, Robert Smith Geochemical Transactions 2011, 12:7 (23 September 2011)

Abstract | Full text | PDF | PubMed | Graphical abstract

92.

3056
Accesses

Research article   Open Access

Stress degradation studies and development of stability-indicating TLC-densitometry method for determination of prednisolone acetate and chloramphenicol in their individual and combined pharmaceutical formulations

Syed Musharraf, Urooj Fatima, Rahat Sultana Chemistry Central Journal 2012, 6:7 (22 January 2012)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central

93.

3056
Accesses

Research article   Open Access Highly Accessed

Software platform virtualization in chemistry research and university teaching

Tobias Kind, Tim Leamy, Julie A Leary, Oliver Fiehn Journal of Cheminformatics 2009, 1:18 (16 November 2009)

Abstract | Full text | PDF | PubMed

94.

2999
Accesses

Methodology   Open Access Highly Accessed

Determination of stanozolol and 3′-hydroxystanozolol in rat hair, urine and serum using liquid chromatography tandem mass spectrometry

Nawed IK Deshmukh, Gergely Zachar, Andrea Petróczi, Andrea D Székely, James Barker, Declan P Naughton Chemistry Central Journal 2012, 6:162 (22 December 2012)

Abstract | Full text | PDF | PubMed |  Editor’s summary

Stanozolol is an anabolic steroid, commonly misused by athletes during preparation for competition. A new sensitive, specific and reproducible method to determine the stanozolol in hair, urine and serum has been developed, which could be extended for doping testing.

95.

2991
Accesses

Software   Open Access Highly Accessed

MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters

Rui MV Abreu, Hugo JC Froufe, Maria Queiroz, Isabel CFR Ferreira Journal of Cheminformatics 2010, 2:10 (28 October 2010)

Abstract | Full text | PDF | PubMed

96.

2980
Accesses

Research article   Open Access Highly Accessed

Selective Iron(III) ion uptake using CuO-TiO2 nanostructure by inductively coupled plasma-optical emission spectrometry

Mohammed M Rahman, Sher Bahadar Khan, Hadi M Marwani, Abdullah M Asiri, Khalid A Alamry Chemistry Central Journal 2012, 6:158 (17 December 2012)

Abstract | Full text | PDF | PubMed | Graphical abstract

97.

2969
Accesses

Methodology   Open Access Highly Accessed

In-silico predictive mutagenicity model generation using supervised learning approaches

Abhik Seal, Anurag Passi, UC Abdul Jaleel, Open Source Drug Discovery Consortium, David J Wild Journal of Cheminformatics 2012, 4:10 (15 May 2012)

Abstract | Full text | PDF | PubMed | Cited on BioMed Central

98.

2950
Accesses

Research article   Open Access Highly Accessed

Graphite furnace atomic absorption spectrometry as a routine method for the quantification of beryllium in blood and serum

Chadi H Stephan, Michel Fournier, Pauline Brousseau, Sébastien Sauvé Chemistry Central Journal 2008, 2:14 (2 July 2008)

Abstract | Full text | PDF | PubMed | Graphical abstract

99.

2946
Accesses

Research article   Open Access

Fast responsive, optical trace level ammonia sensor for environmental monitoring

Tobias Abel, Birgit Ungerböck, Ingo Klimant, Torsten Mayr Chemistry Central Journal 2012, 6:124 (26 October 2012)

Abstract | Full text | PDF | PubMed |  Editor’s summary | Graphical abstract

A fast responsive, optical trace level ammonia sensor that is effective at concentrations as low as 1 ppb has been developed. The sensor could have applications in aquatic environments where ammonia is particularly toxic to fish.

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