Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modeling

Simulation Study ◽

Pharmacophore Modeling ◽

Dynamics Simulation ◽

Allosteric Inhibitor

A mechanistic approach to explore novel HDAC1 inhibitor using pharmacophore modeling, 3D- QSAR analysis, molecular docking, density functional and molecular dynamics simulation study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2016.09.008 ◽

2016 ◽

Vol 70 ◽

pp. 54-69 ◽

Cited By ~ 9

Author(s):

Sanjay K. Choubey ◽

Jeyakanthan Jeyaraman

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Simulation Study ◽

Density Functional ◽

3D Qsar ◽

Pharmacophore Modeling ◽

Dynamics Simulation ◽

Qsar Analysis ◽

Mechanistic Approach

The molecular mechanism behind protein kinase B natural mutant E17K affecting the allosteric inhibitor sensitivity: a molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1769731 ◽

2020 ◽

pp. 1-14

Author(s):

Yan Wang ◽

Ran Jia ◽

Wen Tan

Keyword(s):

Molecular Dynamics ◽

Protein Kinase ◽

Molecular Mechanism ◽

Simulation Study ◽

Protein Kinase B ◽

Dynamics Simulation ◽

Allosteric Inhibitor

Molecular dynamics simulation study of the response of polyurea to a shock

10.26226/morressier.5f5f8e69aa777f8ba5bd5f91 ◽

2020 ◽

Author(s):

Manva Manva

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Salient Structural Features of Human Lemur Tyrosine Kinase 3 (LMTK3) Domain from Molecular Dynamics Simulation Study

Current Biotechnology ◽

10.2174/2213529404666180125161856 ◽

2018 ◽

Vol 7 (4) ◽

pp. 309-316

Author(s):

Himakshi Sarma ◽

Venkata Satish Kumar Mattaparthi

Keyword(s):

Molecular Dynamics ◽

Tyrosine Kinase ◽

Simulation Study ◽

Structural Features ◽

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Cited By ~ 12

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

Physical Review E ◽

10.1103/physreve.70.011804 ◽

2004 ◽

Vol 70 (1) ◽

Cited By ~ 11

Author(s):

Dmitry Bedrov ◽

Grant D. Smith ◽

Wolfgang Paul

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Pressure Dependence ◽

Structure Factor ◽

Regimes of Flow over Complex Structures of Endothelial Glycocalyx: A Molecular Dynamics Simulation Study

Scientific Reports ◽

10.1038/s41598-018-24041-7 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 6

Author(s):

Xi Zhuo Jiang ◽

Muye Feng ◽

Yiannis Ventikos ◽

Kai H. Luo

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Dynamics Simulation ◽

Endothelial Glycocalyx ◽

Complex Structures

Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116622 ◽

2021 ◽

pp. 116622

Author(s):

Šárka Dědičová ◽

Jan Dočkal ◽

Filip Moučka ◽

Jan Jirsák

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Simulation Study ◽

Strong Electric Field ◽

Iron coordination to pyochelin siderophore influences dynamics of FptA receptor from Pseudomonas aeruginosa: a molecular dynamics simulation study

BioMetals ◽

10.1007/s10534-021-00332-x ◽

2021 ◽

Author(s):

Sana Manzoor ◽

Ayaz Ahmed ◽

Syed Tarique Moin

Keyword(s):

Molecular Dynamics ◽

Pseudomonas Aeruginosa ◽

Simulation Study ◽

Dynamics Simulation ◽

Iron Coordination

Effect of urea and trimethyl N-oxide on the structure of parathyroid hormone (1-34): A molecular dynamics simulation study

10.1063/5.0017487 ◽

2020 ◽

Author(s):

Mayank Pal ◽

Dibyendu Bandyopadhyay ◽

Niharendu Choudhury

Keyword(s):

Molecular Dynamics ◽

Parathyroid Hormone ◽

Simulation Study ◽