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In Silico Identification of Irreversible Cathepsin B Inhibitors as Anti- Cancer Agents: Virtual Screening, Covalent Docking Analysis and Molecular Dynamics Simulations

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 18 Issue: 4 Year: 2015 Page: 399-410
Author(s): Mbatha Sbongile, Mahmoud E.S. Soliman

Insight into the Binding Mode between N-Methyl Pyrimidones and Prototype Foamy Virus Integrase-DNA Complex by QM-Polarized Ligand Docking and Molecular Dynamics Simulations

Journal: Current Topics in Medicinal Chemistry
Volume: 15 Issue: 1 Year: 2015 Page: 43-49
Author(s): Karnati Konda Reddy,Sanjeev Kumar Singh

Molecular Mechanism of the Affinity Interactions between BAFF and Its Peptides by Molecular Simulations

Journal: Protein & Peptide Letters
Volume: 22 Issue: 11 Year: 2015 Page: 992-999
Author(s): Xuegang Fu,Liyan Xuan,Yuzhe Wang,Jing Wei,Jian Sun

Computer-aided Identification of Novel DprE1 Inhibitors as Potential Anti-TB Lead Compounds: A Hybrid Virtual-screening and Molecular Dynamics Approach

Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 4 Year: 2015 Page: 302-313
Author(s): Yushir Maharaj,Soumendranath Bhakat,Mahmoud E. S. Soliman

Structural Characterization of Alpha-methylacyl-CoA Racemase: Comparative Structural Modeling, Molecular Docking and Dynamic Simulations Studies

Journal: Current Cancer Drug Targets
Volume: 15 Issue: 9 Year: 2015 Page: 822-835
Author(s): Sumra Wajid Abbasi,Syed Sikander Azam

Thioredoxin from Escherichia coli as a Role Model of Molecular Recognition, Folding, Dynamics and Function

Journal: Protein & Peptide Letters
Volume: 22 Issue: 9 Year: 2015 Page: 801-815
Author(s): Diego S. Vazquez,Jose Maria Delfino,Javier Santos

A Computational Study of the Structure and Dynamics of the E. coli Transcription Factor RfaH

Journal: Current Biotechnology
Volume: 4 Issue: 1 Year: 2015 Page: 26-38
Author(s): Anna Kahler,Anselm H.C. Horn,Heinrich Sticht

Identification of Novel GSK1070916 Analogs as Potential Aurora B Inhibitors: Insights from Molecular Dynamics and MM/GBSA Based Rescoring

Journal: Letters in Drug Design & Discovery
Volume: 12 Issue: 1 Year: 2015 Page: 2-13
Author(s): Faraz Shaikh,Soumendranath Bhakat,Abhishek Thakur,Ashish Radadiya,Mahmoud E. S. Soliman,Anamik Shah

The Dynamics of Drug Discovery

Journal: Current Topics in Medicinal Chemistry
Volume: 15 Issue: 20 Year: 2015 Page: 2043-2055
Author(s): Elisabetta Moroni,Antonella Paladino,Giorgio Colombo

3D Structure Generation, Molecular Dynamics and Docking Studies of IRHOM2 Protein Involved in Cancer & Rheumatoid Arthritis

Journal: Current Computer-Aided Drug Design
Volume: 11 Issue: 4 Year: 2015 Page: 325-335
Author(s): Utkarsh Raj,Himansu Kumar,Pritish Kumar Varadwaj

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