Search Result "molecular dynamics."


Mini-Review Article

Receptor Dynamics in Molecular Recognition by Cryo-EM and Molecular Simulation

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 24 Issue: 1 Year: 2021 Page: 1696-1701
Author(s): Yizhen Zhao,He Wang,Yongjian Zang,Xun Zhu,Shengli Zhang,Lei Zhang

Research Article

Computational Insights into the Structure and Dynamics of the Human Serotonin Transporter N-Terminus by Microsecond Molecular Dynamics

Journal: Current Proteomics
Volume: 18 Issue: 3 Year: 2021 Page: 415-423
Author(s): Sorin Draga,Laura Olariu,Speranta Avram

Research Article

QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations Studies of Lysine-Specific Demethylase 1 (LSD1) Inhibitors as Anticancer Agents

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 21 Issue: 8 Year: 2021 Page: 987-1018
Author(s): Rahman Abdizadeh,Esfandiar Heidarian,Farzin Hadizadeh,Tooba Abdizadeh

Research Article

Identification of New Hsp90 Inhibitors: Structure Based Virtual Screening, Molecular Dynamic Simulation, Synthesis and Biological Evaluation

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 21 Issue: 1 Year: 2021 Page: 2583-2591
Author(s): Maryam Abbasi,Massoud Amanlou,Mahmoud Aghaei,Farshid Hassanzadeh,Hojjat Sadeghi-Aliabadi

Letter Article

3D-QSAR, Docking, and Molecular Dynamics Simulations Studies on Quinazoline Derivatives as PAK4 Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 18 Issue: 0 Year: 2021 Page: 1-15
Author(s): Xiao-Zhong Chen,Chen Dai,Yan Shen,Juan Wang,Yong Hu,Yuan-Qiang Wang,Zhi-Hua Lin

Research Article

Synthesis, Molecular Docking and Molecular Dynamics Simulation of 2- Thioxothiazolidin-4-One Derivatives against Gp41

Journal: Current HIV Research
Volume: 19 Issue: 1 Year: 2021 Page: 47-60
Author(s): Nahid Tamiz,Tahereh Mostashari-Rad,Aylar Najafipour,Sandra Claes,Dominique Schols,Afshin Fassihi

Research Article

Identification of Antimycobacterial Agent Using In Silico Virtual Screening,ADME Prediction, Docking, and Molecular Dynamics SimulationsApproach

Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 6 Year: 2021 Page: 806-816
Author(s): Swayansiddha Tripathy,Susanta Kumar Sahu,Mohammed Afzal Azam,Srikanth Jupudi,Vivek Kumar Gupta,Shweta Sharma

Mini-Review Article

Dynamic Behavior of Biomaterials Uncovered by Cryo-electron Microscopy

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 24 Issue: 7 Year: 2021 Page: 1007-1016
Author(s): Yimin Zhao,Yizhen Zhao,Bingquan Peng,Lei Zhang

Research Article

Molecular Dynamics Assisted Mechanistic Insight of Val430-Ala Mutation of Rv1592c Protein in Isoniazid Resistant Mycobacterium Tuberculosis

Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 1 Year: 2021 Page: 95-106
Author(s): Arbind Kumar,Pradeep Kumar Anand,Saahil Chandel,Anju Shrivatava,Jagdeep Kaur

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