Structural insight into the binding pattern and interaction mechanism of chemotherapeutic agents with Sorcin by docking and molecular dynamic simulation

Molecular Dynamic ◽

Dynamic Simulation ◽

Interaction Mechanism ◽

Chemotherapeutic Agents ◽

Binding Pattern ◽

Structural Insight ◽

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1796794 ◽

2020 ◽

pp. 1-20

Author(s):

Hina Qaiser ◽

Maria Saeed ◽

Dmitry Nerukh ◽

Zaheer Ul-Haq

Keyword(s):

Virtual Screening ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Tnf Α ◽

Structural Insight ◽

Microsecond Scale Replica Exchange Molecular Dynamic Simulation of Villin Headpiece: An Insight into the Folding Landscape

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2011.10508612 ◽

2011 ◽

Vol 28 (6) ◽

pp. 845-860 ◽

Cited By ~ 17

Author(s):

Vinod Jani ◽

Uddhavesh B. Sonavane ◽

Rajendra Joshi

Keyword(s):

Molecular Dynamic ◽

Dynamic Simulation ◽

Replica Exchange ◽

Villin Headpiece ◽

Replica Exchange Molecular Dynamic ◽

Exploring deep insights into the interaction mechanism of a quinazoline derivative with mild steel in HCl: electrochemical, DFT, and molecular dynamic simulation studies

Journal of Adhesion Science and Technology ◽

10.1080/01694243.2018.1554764 ◽

2019 ◽

Vol 33 (9) ◽

pp. 921-944 ◽

Cited By ~ 12

Author(s):

Abdelkarim Chaouiki ◽

Hassane Lgaz ◽

Saman Zehra ◽

Rachid Salghi ◽

Ill-Min Chung ◽

...

Keyword(s):

Mild Steel ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Interaction Mechanism ◽

Simulation Studies ◽

Quinazoline Derivative

Molecular Dynamic Simulation and Density Functional Theory Insight into the Nitrogen Rich explosive 1,5-diaminotetrazole(DAT)

Procedia Engineering ◽

10.1016/j.proeng.2017.12.047 ◽

2018 ◽

Vol 211 ◽

pp. 546-554 ◽

Cited By ~ 4

Author(s):

Peng Ma ◽

Yong Pan ◽

Jun-cheng Jiang ◽

Shun-guan Zhu

Keyword(s):

Density Functional Theory ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Density Functional ◽

Functional Theory ◽

Insight into the therapeutic potential of a bicyclic hydroxypyridone compound as COMT inhibitor in the treatment of Parkinson’s Disease: A Molecular Dynamic Simulation Approach

Chemistry & Biodiversity ◽

10.1002/cbdv.202100204 ◽

2021 ◽

Author(s):

Mahmoud Soliman ◽

Temitayo I. Subair ◽

Oluwole B. Akawa ◽

Opeyemi S. Soremekun ◽

Fisayo A. Olotu

Keyword(s):

Parkinson’S Disease ◽

Parkinson's Disease ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Therapeutic Potential ◽

Simulation Approach ◽

Comt Inhibitor ◽

Synthesis, molecular dynamic simulation, and density functional theory insight into the cocrystal explosive of 2,4,6-trinitrotoluene/1,3,5-trinitrobenzene

Combustion Explosion and Shock Waves ◽

10.1134/s0010508217050148 ◽

2017 ◽

Vol 53 (5) ◽

pp. 596-604 ◽

Cited By ~ 3

Author(s):

P. Ma ◽

Ya.-T. Jin ◽

P.-H. Wu ◽

W. Hu ◽

Y. Pan ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Density Functional ◽

Functional Theory ◽

Interaction mechanism between resveratrol and ovalbumin based on fluorescence spectroscopy and molecular dynamic simulation

LWT ◽

10.1016/j.lwt.2021.111455 ◽

2021 ◽

pp. 111455

Author(s):

Weiwei Cheng ◽

Jinliang Ma ◽

Sijia Wang ◽

Ruixin Lou ◽

Suyue Wu ◽

...

Keyword(s):

Fluorescence Spectroscopy ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Interaction Mechanism

An insight into the interaction between malachite green oxalate with human serum albumin: Molecular dynamic simulation and spectroscopic approaches

Journal of Hazardous Materials ◽

10.1016/j.jhazmat.2020.124878 ◽

2021 ◽

Vol 407 ◽

pp. 124878

Author(s):

Masoumeh Kooravand ◽

Saeid Asadpour ◽

Hedayat Haddadi ◽

Sadegh Farhadian

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Malachite Green ◽

Malachite Green Oxalate ◽

A molecular dynamic simulation method to elucidate the interaction mechanism of nano-SiO2 in polymer blends

Journal of Materials Science ◽

10.1007/s10853-017-1330-0 ◽

2017 ◽

Vol 52 (21) ◽

pp. 12889-12901 ◽

Cited By ~ 35

Author(s):

Qinghua Wei ◽

Yingfeng Zhang ◽

Yanen Wang ◽

Mingming Yang

Keyword(s):

Polymer Blends ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Interaction Mechanism ◽

Simulation Method ◽

Nano Sio2

Synthesis, Molecular Dynamic Simulation, and Density Functional Theory Insight into the Cocrystal Explosive of 2,4,6-Trinitrotoluene/1,3,5-Trinitrobenzene

Физика горения и взрыва ◽

10.15372/fgv20170514 ◽

2017 ◽

Keyword(s):

Density Functional Theory ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Density Functional ◽

Functional Theory ◽