A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids

Journal of Biotechnology ◽

10.1016/j.jbiotec.2021.06.024 ◽

2021 ◽

Author(s):

Xiaoli Qin ◽

Jinfeng Zhong ◽

Yonghua Wang

Keyword(s):

Molecular Dynamics ◽

Fatty Acids ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation

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Microscopic Binding of M5 Muscarinic Acetylcholine Receptor with Antagonists by Homology Modeling, Molecular Docking, and Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp210579b ◽

2011 ◽

Vol 116 (1) ◽

pp. 532-541 ◽

Author(s):

Xiaoqin Huang ◽

Guangrong Zheng ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Acetylcholine Receptor ◽

Muscarinic Acetylcholine Receptor ◽

Dynamics Simulation ◽

Muscarinic Acetylcholine

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Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations

Journal of Chemical Information and Modeling ◽

10.1021/ci5007189 ◽

2015 ◽

Vol 55 (3) ◽

pp. 572-588 ◽

Author(s):

Zhiwei Feng ◽

Larry V. Pearce ◽

Xiaomeng Xu ◽

Xiaole Yang ◽

Peng Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

Structural Insight ◽

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Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21778 ◽

2008 ◽

Vol 71 (2) ◽

pp. 938-949 ◽

Author(s):

Weihua Li ◽

Yun Tang ◽

Hong Liu ◽

Jiagao Cheng ◽

Weiliang Zhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Ligand Binding ◽

Homology Modeling ◽

Dynamics Simulation ◽

Binding Modes ◽

Human Cytochrome

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Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation

Biochimica et Biophysica Acta (BBA) - Biomembranes ◽

10.1016/j.bbamem.2010.12.004 ◽

2011 ◽

Vol 1808 (3) ◽

pp. 802-817 ◽

Author(s):

Mohsen Shahlaei ◽

Armin Madadkar-Sobhani ◽

Karim Mahnam ◽

Afshin Fassihi ◽

Lotfollah Saghaie ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation ◽

Binding Properties ◽

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Investigation of Active Compounds of Brucea Javanica In Treating Hypertension Using A Network Pharmacology‐Based Analysis Combined with Homology Modeling, Molecular Docking and Molecular Dynamics Simulation

ChemistrySelect ◽

10.1002/slct.202102801 ◽

2022 ◽

Vol 7 (1) ◽

Author(s):

Arwansyah Arwansyah ◽

Abdur Rahman Arif ◽

Irwan Ramli ◽

Hasrianti Hasrianti ◽

Isman Kurniawan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation ◽

Network Pharmacology ◽

Active Compounds ◽

Brucea Javanica

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Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach

PLoS ONE ◽

10.1371/journal.pone.0230780 ◽

2020 ◽

Vol 15 (3) ◽

pp. e0230780 ◽

Author(s):

Nematollah Gheibi ◽

Mohamad Ghorbani ◽

Hanifeh Shariatifar ◽

Alireza Farasat

Keyword(s):

Molecular Dynamics ◽

Fatty Acids ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Structural Properties ◽

Unsaturated Fatty Acids ◽

Dynamics Simulation ◽

Simulation Approach

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Insight into the Structure of Tetramer hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation and Virtual Screening

Biophysical Journal ◽

10.1016/j.bpj.2014.11.697 ◽

2015 ◽

Vol 108 (2) ◽

pp. 124a-125a

Author(s):

Zhiwei Feng

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

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Molecular Docking and Molecular Dynamics Simulation Based Approach to Explore the Dual Inhibitor Against HIV-1 Reverse Transcriptase and Integrase

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207320666170615104703 ◽

2017 ◽

Vol 20 (8) ◽

Author(s):

Subhash Chander ◽

Rajan Kumar Pandey ◽

Ashok Penta ◽

Bhanwar Singh Choudhary ◽

Manish Sharma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Reverse Transcriptase ◽

Dynamics Simulation ◽

Dual Inhibitor ◽

Simulation Based ◽

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Exploring the effect of inhibitor AKB‐9778 on VE‐PTP by molecular docking and molecular dynamics simulation

Journal of Cellular Biochemistry ◽

10.1002/jcb.28963 ◽

2019 ◽

Vol 120 (10) ◽

pp. 17015-17029 ◽

Author(s):

Wen‐Shan Liu ◽

Rui‐Rui Wang ◽

Ying‐Zhan Sun ◽

Wei‐Ya Li ◽

Hong‐Lian Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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Study on the interaction of ertugliflozin with human serum albumin in vitro by multispectroscopic methods, molecular docking, and molecular dynamics simulation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.04.047 ◽

2019 ◽

Vol 219 ◽

pp. 83-90 ◽

Author(s):

Wenjing Wang ◽

Na Gan ◽

Qiaomei Sun ◽

Di Wu ◽

Ruixue Gan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Dynamics Simulation

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