Multiple Ligand Trajectory Docking Study - Semiautomatic Analysis of Molecular Dynamics Simulations using EGEE gLite Services

16th Euromicro Conference on Parallel, Distributed and Network-Based Processing (PDP 2008) ◽

10.1109/pdp.2008.71 ◽

2008 ◽

Cited By ~ 1

Author(s):

Ales Krenek ◽

Martin Petrek ◽

Jan Kmunicek ◽

Jiri Filipovic ◽

Zdenek Sustr ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Docking Study ◽

Dynamics Simulations ◽

Multiple Ligand

Download Full-text

Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.02.045 ◽

2017 ◽

Vol 1137 ◽

pp. 419-430 ◽

Cited By ~ 8

Author(s):

Suhana Arshad ◽

Renjith Raveendran Pillai ◽

Dian Alwani Zainuri ◽

Nuridayanti Che Khalib ◽

Ibrahim Abdul Razak ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Spectroscopic Characterization ◽

Docking Study ◽

Molecular Docking Study ◽

Dynamics Simulations ◽

Reactive Properties

Download Full-text

Straightforward Incorporation of Multiple Ligand Types into Molecular Dynamics Simulations for Efficient Binding Site Detection and Characterization

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00405 ◽

2020 ◽

Vol 16 (10) ◽

pp. 6633-6644

Author(s):

Yaw Sing Tan ◽

Chandra S. Verma

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Binding Site ◽

Dynamics Simulations ◽

Multiple Ligand

Download Full-text

Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.09.059 ◽

2017 ◽

Vol 1129 ◽

pp. 86-97 ◽

Cited By ~ 7

Author(s):

Vidya V. Menon ◽

Egemen Foto ◽

Y. Sheena Mary ◽

Esin Karatas ◽

C. Yohannan Panicker ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

Spectroscopic Analysis ◽

Docking Study ◽

Molecular Docking Study ◽

Dynamics Simulations

Download Full-text

Computational investigation of dioxin-like compounds as human sex hormone-binding globulin inhibitors: DFT calculations, docking study and molecular dynamics simulations

Computational Toxicology ◽

10.1016/j.comtox.2021.100198 ◽

2021 ◽

pp. 100198

Author(s):

Nikita Tiwari ◽

Ashutosh Kumar ◽

Anjali Pandey ◽

Anil Mishra

Keyword(s):

Molecular Dynamics ◽

Dft Calculations ◽

Molecular Dynamics Simulations ◽

Docking Study ◽

Sex Hormone ◽

Sex Hormone Binding Globulin ◽

Hormone Binding ◽

Computational Investigation ◽

Dynamics Simulations

Download Full-text

In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.10.009 ◽

2018 ◽

Vol 77 ◽

pp. 214-225 ◽

Cited By ~ 17

Author(s):

Mingxing Wang ◽

Ying Wang ◽

Dejiang Kong ◽

Hailun Jiang ◽

Jian Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Sodium Channel ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Voltage Gated ◽

Dynamics Simulations

Download Full-text

Exploring the Stability of Ligand Binding Modes to Proteins by Molecular Dynamics Simulations: A Cross-docking Study

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.7b00412 ◽

2017 ◽

Vol 57 (10) ◽

pp. 2514-2522 ◽

Cited By ~ 31

Author(s):

Kai Liu ◽

Hironori Kokubo

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Docking Study ◽

Binding Modes ◽

Cross Docking ◽

The Stability ◽

Dynamics Simulations

Download Full-text

In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations

Molecules ◽

10.3390/molecules21050591 ◽

2016 ◽

Vol 21 (5) ◽

pp. 591 ◽

Cited By ~ 5

Author(s):

Xiaodong Gao ◽

Liping Han ◽

Yujie Ren

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Checkpoint Kinase ◽

Checkpoint Kinase 1 ◽

Dynamics Simulations

Download Full-text

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

Download Full-text

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Download Full-text