Search Result "structure calculations"


Bis-quinolizidine Complexes: Structure, Spectroscopic Properties and Theoretical Calculations

Journal: Mini-Reviews in Organic Chemistry
Volume: 10 Issue: 3 Year: 2013 Page: 217-226
Author(s): Beata Jasiewicz, Tomasz Pospieszny

Relativistic Calculation of Hyperfine Parameters of Mercury Compounds

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 284-290
Author(s): Michael Filatov,Wenli Zou,Dieter Cremer

Combining In Silico Protein Stability Calculations with Structure-Function Relationships to Explore the Effect of Polymorphic Variation on Cytochrome P450 Drug Metabolism

Journal: Current Drug Metabolism
Volume: 14 Issue: 7 Year: 2013 Page: 745-763
Author(s): Lauren Arendse,Tom L. Blundell,Jonathan Blackburn

The Comparison Between the Calculated and HPLC-Predicted Lipophilicity Parameters for Selected Groups of Drugs

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 8 Year: 2013 Page: 603-617
Author(s): Jolanta Stasiak, Marcin Koba, Leszek Bober, Piotr Kawczak, Tomasz B aczek

Incorporating Secondary Structural Features into Sequence Information for Predicting Protein Structural Class

Journal: Protein & Peptide Letters
Volume: 20 Issue: 10 Year: 2013 Page: 1079-1087
Author(s): Bo Liao,Ting Peng,Haowen Chen,Yaping Lin

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Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Recent Developments In Raman Optical Activity Calculations On Biomolecules (Mini-review)

Journal: Current Physical Chemistry
Volume: 3 Issue: 2 Year: 2013 Page: 140-150
Author(s): Christian Johannessen, Ewan W. Blanch

Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design

Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4674-4686
Author(s): R.S. Rathore,M. Sumakanth,M. Siva Reddy,P. Reddanna,Allam Appa Rao,Mark D. Erion,M.R. Reddy

Structural Basis for Binding of Aurora-AG198N- INCENP Complex: MD Simulations and Free Energy Calculations

Journal: Protein & Peptide Letters
Volume: 20 Issue: 1 Year: 2013 Page: 1246-1256
Author(s): Karunakar Tanneeru, Lalitha Guruprasad

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