Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations

Computational Design ◽

Cocaine Esterase ◽

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2008.10.039 ◽

2008 ◽

Vol 16 (23) ◽

pp. 9957-9974 ◽

Cited By ~ 64

Author(s):

Serdar Durdagi ◽

Thomas Mavromoustakos ◽

Nikos Chronakis ◽

Manthos G. Papadopoulos

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Computational Design ◽

3D Qsar ◽

Binding Interactions ◽

Dynamics Simulations ◽

Hiv 1

Computational Design of a cutinase for Plastic Biodegradation by mining molecular dynamics simulations trajectories

Computational and Structural Biotechnology Journal ◽

10.1016/j.csbj.2021.12.042 ◽

2022 ◽

Author(s):

Qingbin Li ◽

Yi Zheng ◽

Tianyuan Su ◽

Qian Wang ◽

Quanfeng Liang ◽

...

Keyword(s):

Molecular Dynamics ◽

Computational Design ◽

Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics simulations

Structural Chemistry ◽

10.1007/s11224-014-0494-3 ◽

2014 ◽

Vol 26 (2) ◽

pp. 467-476 ◽

Cited By ~ 22

Author(s):

Chakshu Vats ◽

Jaspreet Kaur Dhanjal ◽

Sukriti Goyal ◽

Navneeta Bharadvaja ◽

Abhinav Grover

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Computational Design ◽

Ache Inhibitors ◽

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 ◽

Ab Initio Molecular Dynamics ◽

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 ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

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 ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulations ◽

Liquid Alkanes

Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Retrograde Condensation ◽

MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

Atomization and Sprays ◽

10.1615/atomizspr.2011002906 ◽

2011 ◽

Vol 21 (4) ◽

pp. 275-281 ◽

Cited By ~ 4

Author(s):

Kurt F. Ludwig ◽

Michael Micci

Keyword(s):

Molecular Dynamics ◽