Search Result "Molecular Dynamics (MD) Simulation"


Review Article

Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design

Journal: Current Medicinal Chemistry
Volume: 23 Issue: 34 Year: 2016 Page: 3909-3924
Author(s): Maricarmen Hernández-Rodríguez,Martha C. Rosales-Hernández,Jessica E. Mendieta-Wejebe,Marlet Martínez-Archundia,José Correa Basurto

Review Article

Concise Review: Recent Advances in Molecular Dynamics Simulation of Nanomachining of Metals

Journal: Current Nanoscience
Volume: 12 Issue: 6 Year: 2016 Page: 653-665
Author(s): Junjie Zhang, Zhanfeng Wang, Yongda Yan, Tao Sun

Research Article

Molecular Dynamics Simulation and Docking Studies of Selenocyanate Derivatives as Anti-Leishmanial Agents

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 10 Year: 2016 Page: 847-854
Author(s): Maryam Iman,Hamid Bakhtiari Kaboutaraki,Rahim Jafari,Seyed Ayoub Hosseini,Abolghasem Moghimi,Ali Khamesipour,Asghar Beigi Harchegani,Asghar Davood

Research Article

Modeling and Proposed Molecular Mechanism of Hydroxyurea Through Docking and Molecular Dynamic Simulation to Curtail the Action of Ribonucleotide Reductase

Journal: Recent Patents on Anti-Cancer Drug Discovery
Volume: 11 Issue: 4 Year: 2016 Page: 461-468
Author(s): Maryam Iman,Zeynab Khansefid,Asghar Davood

Research Article

Docking, Molecular Dynamics Simulation and Synthesis of New Fenobam Analogues as mGlu5 Receptor Antagonists

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 9 Year: 2016 Page: 764-770
Author(s): Abdollah Javidan,Mohammad Javad Taghizadeh,Seyed Ayoub Hosseini,Maryam Iman,Rahim Jafari

Insights from the Molecular Dynamics Simulation of Cellobiohydrolase Cel6A Molecular Structural Model from Aspergillus fumigatus NITDGPKA3

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 4 Year: 2016 Page: 325-333
Author(s): Subba Reddy Dodda,Nibedita Sarkar,Kaustav Aikat,Navanietha R. Krishnaraj,Sanchari Bhattacharjee,Angshuman Bagchi,Sudit S. Mukhopadhyay

An Integrated In Silico Method to Discover Novel Rock1 Inhibitors: Multi- Complex-Based Pharmacophore, Molecular Dynamics Simulation and Hybrid Protocol Virtual Screening

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 1 Year: 2016 Page: 36-50
Author(s): Haining Chen,Sijia Li,Yajiao Hu,Guo Chen,Qinglin Jiang,Rongsheng Tong,Zhihe Zang,Lulu Cai

Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 16 Issue: 14 Year: 2016 Page: 1112-1124
Author(s): Jacopo Sgrignani,Andrea Cavalli,Giorgio Colombo,Alessandra Magistrato

Molecular Docking and Dynamics Simulation of Vibrio anguillarum Aspartate Semialdehyde Dehydrogenase with Natural Product Caulerpin

Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 3 Year: 2016 Page: 255-261
Author(s): Parasuraman Aiya Subramani,Radha Mahendran,Rajamani Dinakaran Michael

Identification of Potent Virtual Leads Specific to S1’ Loop of ADAMTS4: Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Dynamic Studies

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 3 Year: 2016 Page: 216-227
Author(s): P. Rathi Suganya,Sukesh Kalva,Lilly M. Saleena

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