Search Result "Molecular dynamics simulations"


Research Article

The Interaction of Isoflavone Phytoestrogens with ERα and ERβ by Molecular Docking and Molecular Dynamics Simulations

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 0 Year: 2020 Page: 1-12
Author(s): Ting Wang,Yaquan Liu,Xuming Zhuang,Feng Luan,Chunyan Zhao

Research Article

Structure prediction of SPAK C-terminal domain and analysis of its binding to RFXV/I motifs by homology modelling, docking, and molecular dynamics simulation studies

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 0 Year: 2020 Page: 1-10
Author(s): Mubarak A. Alamri,Ahmed D. Alafnan,Obaid Afzal,Alhumaidi B. Alabbas,Safar M. Alqahtani

Research Article

Molecular Modeling Studies of Anti-Alzheimer Agents by QSAR, Molecular Docking and Molecular Dynamics Simulations Techniques

Journal: Medicinal Chemistry
Volume: 16 Issue: 7 Year: 2020 Page: 903-927
Author(s): Rahman Abdizadeh,Farzin Hadizadeh,Tooba Abdizadeh

General Research Article

Binding Insight of Anti-HIV Phytocompounds with Prime Targets of HIV: A Molecular Dynamics Simulation Analysis

Journal: Current HIV Research
Volume: 18 Issue: 2 Year: 2020 Page: 132-141
Author(s): Jaykant Vora,Mohd Athar,Sonam Sinha,Prakash C. Jha,Neeta Shrivastava

Research Article

Synthesis, Biological Evaluation and Molecular Dynamics Simulation Studies of Novel Diphenyl Ethers

Journal: Medicinal Chemistry
Volume: 16 Issue: 2 Year: 2020 Page: 256-270
Author(s): Amol B. Khade,Sidhartha S. Kar,Cinu Thomas A,Ashutosh Tiwari,Mradul Tiwari,Vandana K. E.,Pritesh Bhat,Varadaraj Bhat G.,G. Gautham Shenoy

Research Article

Molecular Binding and Simulation Studies of Staphylococcus aureus Superantigens with Flavonoid Compounds

Journal: Infectious Disorders - Drug Targets
Volume: 20 Issue: 4 Year: 2020 Page: 531-542
Author(s): Ramadevi Mohan,Subhashree Venugopal

Research Article

Shape-based Machine Learning Models for the Potential Novel COVID-19 Protease Inhibitors Assisted by Molecular Dynamics Simulation

Journal: Current Topics in Medicinal Chemistry
Volume: 20 Issue: 2 Year: 2020 Page: 2146-2167
Author(s): Anuraj Nayarisseri,Ravina Khandelwal,Maddala Madhavi,Chandrabose Selvaraj,Umesh Panwar,Khushboo Sharma,Tajamul Hussain,Sanjeev Kumar Singh

Research Article

Scaffold-based Screening and Molecular Dynamics Simulation Study to Identify Two Structurally Related Phenolic Compounds as Potent MMP1 Inhibitors

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 8 Year: 2020 Page: 757-774
Author(s): Swagata Patra,Parameswaran Saravanan,Bhaskar Das,Venkatesan Subramanian,Sanjukta Patra

Research Article

Identification of Therapeutic drug Target of Stenotrophomonas maltophilia through subtractive genomic approach and in-silico screening based on 2D similarity filtration and Molecular Dynamic Simulation.

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 0 Year: 2020 Page: 1-18
Author(s): Rahul Chandela,Dhananjay Jade,Surender Mohan,Sugumar Shobana,Ridhi Sharma

Research Article

Synthesis and Molecular Simulation Studies of Mandelic Acid Peptidomimetic Derivatives as Aminopeptidase N Inhibitors

Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 0 Year: 2020 Page: 1-8
Author(s): Jiawei Chen,Qiaoli Lv,Guogang Tu

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