Search Result "molecular dynamics simulations"


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

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

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

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

Ld/Mm+ Simulation of Some Aristolochic and Humic Acids Species Coupledin Periodic Box with Water

Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 6 Year: 2021 Page: 708-724
Author(s): Mihai Viorel Putz,Feng Chen Ifrim

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

Research Article

Molecular Docking and Dynamics Simulation of Natural Phenolic Compounds with GSK-3β: A Putative Target to Combat Mortality in Patients with COVID-19

Journal: Recent Advances in Inflammation & Allergy Drug Discovery
Volume: 15 Issue: 1 Year: 2021 Page: 16-34
Author(s): Zahra Khamverdi,Zeinab Mohamadi,Amir Taherkhani

Research Article

Elucidating Molecular Interactions of Ten Natural Compounds Targeting E6 HPV High Risk Oncoproteins Using Microsecond Molecular Dynamics Simulations

Journal: Medicinal Chemistry
Volume: 17 Issue: 6 Year: 2021 Page: 587-600
Author(s): Thuluz Meza-Menchaca,Marcela Lizano-Soberón,Angel Trigos,Rossana C. Zepeda,Manuel E. Medina,Rodrigo Galindo-Murillo

Commentary

Molecular Docking and Dynamics Simulation Studies of a Dataset of NLRP3 In-flammasome Inhibitors

Journal: Recent Advances in Inflammation & Allergy Drug Discovery
Volume: 15 Issue: 2 Year: 2021 Page: 55-56
Author(s):

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