Characterization of differences in substrate specificity among CYP1A1, CYP1A2 and CYP1B1: an integrated approach employing molecular docking and molecular dynamics simulations

Integrated Approach ◽

Structural investigation of tetrahydropteridin analogues as selective PLK1 inhibitors for treating cancer through combined QSAR techniques, molecular docking, and molecular dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.116235 ◽

2021 ◽

Vol 335 ◽

pp. 116235

Author(s):

Jian-Bo Tong ◽

Ding Luo ◽

Shuai Bian ◽

Xing Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Structural Investigation ◽

Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.129925 ◽

2021 ◽

Vol 1230 ◽

pp. 129925

Author(s):

K. Gurushankar ◽

Hrvoje Rimac ◽

V. Potemkin ◽

M. Grishina

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Cyclin Dependent Kinase ◽

Identification of the structural features of quinazoline derivatives as EGFR inhibitors using 3D-QSAR modeling, molecular docking, molecular dynamics simulations and free energy calculations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1956591 ◽

2021 ◽

pp. 1-16

Author(s):

Fangfang Wang ◽

Wei Yang ◽

Hongping Liu ◽

Bo Zhou

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

3D Qsar ◽

Structural Features ◽

Free Energy Calculations ◽

Qsar Modeling ◽

Quinazoline Derivatives ◽

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1873863 ◽

2021 ◽

pp. 1-9

Author(s):

Mahendera Kumar Meena ◽

Durgesh Kumar ◽

Kamlesh Kumari ◽

Nagendra Kumar Kaushik ◽

Rammapa Venkatesh Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Temperature Dependent ◽

Structural Characterization of FeO–SiO2–V2O3 Slags Using Molecular Dynamics Simulations and FT-IR Spectroscopy

ISIJ International ◽

10.2355/isijinternational.isijint-2015-600 ◽

2016 ◽

Vol 56 (5) ◽

pp. 828-834 ◽

Cited By ~ 10

Author(s):

Zhen Zhang ◽

Bing Xie ◽

Wang Zhou ◽

Jiang Diao ◽

Hong-Yi Li

Keyword(s):

Molecular Dynamics ◽

Ir Spectroscopy ◽

Structural Characterization ◽

Ft Ir ◽

Dynamics Simulations ◽

Ft Ir Spectroscopy

Characterization of amorphous Si generated through classical molecular dynamics simulations

2017 Spanish Conference on Electron Devices (CDE) ◽

10.1109/cde.2017.7905213 ◽

2017 ◽

Author(s):

Ivan Santos ◽

Pedro Lopez ◽

Maria Aboy ◽

Luis A. Marques ◽

Lourdes Pelaz

Keyword(s):

Molecular Dynamics ◽

Classical Molecular Dynamics ◽

Amorphous Si ◽

Atomic scale characterization of interfacial water near an oxide surface using molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42308a ◽

2012 ◽

Vol 14 (44) ◽

pp. 15593 ◽

Cited By ~ 21

Author(s):

Sanket A. Deshmukh ◽

Subramanian K. R. S. Sankaranarayanan

Keyword(s):

Molecular Dynamics ◽

Atomic Scale ◽

Oxide Surface ◽

Interfacial Water ◽

Scale Characterization ◽

Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations

SAR and QSAR in Environmental Research ◽

10.1080/1062936x.2021.1960601 ◽

2021 ◽

pp. 1-20

Author(s):

A. Arwansyah ◽

A.R. Arif ◽

I. Ramli ◽

I. Kurniawan ◽

S. Sukarti ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Modelling ◽

Homology Modelling ◽

Dynamics Simulations ◽

Integrated Study

Structural explanation for the tunable substrate specificity of an E. coli nucleoside hydrolase: insights from molecular dynamics simulations

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-018-0178-y ◽

2018 ◽

Vol 32 (12) ◽

pp. 1375-1388

Author(s):

Stefan A. P. Lenz ◽

Stacey D. Wetmore

Keyword(s):

Molecular Dynamics ◽

Substrate Specificity ◽

Structural Explanation ◽

E Coli ◽

Nucleoside Hydrolase ◽

Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations

Biophysical Journal ◽

10.1529/biophysj.106.086835 ◽

2006 ◽

Vol 91 (5) ◽

pp. 1858-1867 ◽

Cited By ~ 32

Author(s):

Ying Xiong ◽

Hai-Ting Lu ◽

Yongjian Li ◽

Guang-Fu Yang ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Metal Ions ◽

Quantum Mechanical ◽