Interaction and molecular dynamics simulation study of Osimertinib (AstraZeneca 9291) anticancer drug with the EGFR kinase domain in native protein and mutated L844V and C797S

Anticancer Drug ◽

Simulation Study ◽

Kinase Domain ◽

Dynamics Simulation ◽

Native Protein ◽

Egfr Kinase

DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

Journal of Inorganic and Organometallic Polymers and Materials ◽

10.1007/s10904-017-0525-9 ◽

2017 ◽

Vol 27 (3) ◽

pp. 805-817 ◽

Cited By ~ 30

Author(s):

Fatemeh Safdari ◽

Heidar Raissi ◽

Mahnaz Shahabi ◽

Maryam Zaboli

Keyword(s):

Drug Delivery ◽

Molecular Dynamics ◽

Graphene Oxide ◽

Dft Calculations ◽

Anticancer Drug ◽

Simulation Study ◽

Dynamics Simulation ◽

Delivery Vehicle ◽

Graphene Oxide Nanosheet

Boron Nitride Nanotubes as a Container for 5-Fluorouracil Anticancer Drug Molecules: Molecular Dynamics Simulation Study

Advanced Science Engineering and Medicine ◽

10.1166/asem.2019.2357 ◽

2019 ◽

Vol 11 (5) ◽

pp. 383-388 ◽

Cited By ~ 3

Author(s):

Jamal A. Talla ◽

Khaled A. Al-Khaza'leh ◽

Abdelrahman A. Ghozlan

Keyword(s):

Molecular Dynamics ◽

Boron Nitride ◽

Anticancer Drug ◽

Simulation Study ◽

Boron Nitride Nanotubes ◽

Dynamics Simulation ◽

Drug Molecules

Molecular dynamics simulation study reveals polar nature of pathogenic mutations responsible for stabilizing active conformation of kinase domain in leucine-rich repeat kinase II

Structural Chemistry ◽

10.1007/s11224-017-1059-z ◽

2017 ◽

Vol 29 (3) ◽

pp. 657-666 ◽

Cited By ~ 4

Author(s):

Sagar S. Bhayye ◽

K. Roy ◽

A. Saha

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Kinase Domain ◽

Dynamics Simulation ◽

Active Conformation ◽

Leucine Rich Repeat ◽

Pathogenic Mutations

The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study

Journal of Molecular Modeling ◽

10.1007/s00894-017-3391-z ◽

2017 ◽

Vol 23 (8) ◽

Cited By ~ 25

Author(s):

Hassan Hashemzadeh ◽

Heidar Raissi

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Functionalization Of Carbon Nanotubes

Anticancer Drug ◽

Simulation Study ◽

Dynamics Simulation ◽

Covalent organic framework as smart and high efficient carrier for anticancer drug delivery: a DFT calculations and molecular dynamics simulation study

Journal of Physics D Applied Physics ◽

10.1088/1361-6463/aad3e8 ◽

2018 ◽

Vol 51 (34) ◽

pp. 345401 ◽

Cited By ~ 37

Author(s):

Hassan Hashemzadeh ◽

Heidar Raissi

Keyword(s):

Drug Delivery ◽

Molecular Dynamics ◽

Dft Calculations ◽

Anticancer Drug ◽

Simulation Study ◽

Dynamics Simulation ◽

Covalent Organic Framework ◽

Anticancer Drug Delivery ◽

High Efficient

Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study

Journal of Molecular Modeling ◽

10.1007/s00894-017-3207-1 ◽

2017 ◽

Vol 23 (2) ◽

Cited By ~ 26

Author(s):

Zohre Hasanzade ◽

Heidar Raissi

Keyword(s):

Molecular Dynamics ◽

Anticancer Drug ◽

Simulation Study ◽

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 ◽