Molecular dynamics simulations of a nucleoside analogue of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid synthesized as a potential antiviral agent: Conformational studies in vacuum and in water

Nucleoside Analogue ◽

Antiviral Agent ◽

Conformational Studies ◽

Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2005.10507053 ◽

2005 ◽

Vol 23 (2) ◽

pp. 125-134 ◽

Cited By ~ 2

Author(s):

E. Sikorska (née Trzepałka) ◽

R. Ślusarz ◽

B. Lammek

Keyword(s):

Molecular Dynamics ◽

Two Dimensional ◽

Conformational Studies ◽

Bradykinin Antagonists ◽

Nmr Techniques ◽

Parameterization of the proline analogue Aze (azetidine-2-carboxylic acid) for molecular dynamics simulations and evaluation of its effect on homo-pentapeptide conformations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2012.11.006 ◽

2013 ◽

Vol 39 ◽

pp. 118-125 ◽

Cited By ~ 8

Author(s):

Kyrylo Bessonov ◽

Kenrick A. Vassall ◽

George Harauz

Keyword(s):

Molecular Dynamics ◽

Carboxylic Acid ◽

Conformational Studies of the 313-320 and 313-332 Peptide Fragments Derived from the αIIb Subunit of Integrin Receptor with Molecular Dynamics Simulations

International Journal of Peptide Research and Therapeutics ◽

10.1007/s10989-009-9187-y ◽

2009 ◽

Vol 15 (4) ◽

pp. 263-272 ◽

Cited By ~ 1

Author(s):

Athanassios Stavrakoudis

Keyword(s):

Molecular Dynamics ◽

Peptide Fragments ◽

Integrin Receptor ◽

Conformational Studies ◽

Computational investigation of 4,5-diphenyl-1H-pyrrole-3-carboxylic acid derivatives as B-cell lymphoma-extra large (Bcl-xL) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations

Structural Chemistry ◽

10.1007/s11224-020-01631-8 ◽

2020 ◽

Author(s):

Heng Zhang ◽

Xi Gu ◽

Churen Meng ◽

Di Zhou ◽

Gang Chen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Carboxylic Acid ◽

B Cell ◽

Cell Lymphoma ◽

B Cell Lymphoma ◽

3D Qsar ◽

Computational Investigation ◽

Conformational studies on a unique bis-sulfated glycolipid using NMR spectroscopy and molecular dynamics simulations

European Journal of Biochemistry ◽

10.1046/j.1432-1033.2000.01773.x ◽

2000 ◽

Vol 267 (23) ◽

pp. 6790-6797 ◽

Cited By ~ 6

Author(s):

Naoko Iida-Tanaka ◽

Koichi Fukase ◽

Hiroaki Utsumi ◽

Ineo Ishizuka

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Conformational Studies ◽

Dynamics Simulations ◽

Sulfated Glycolipid

Molecular modeling of indazole-3-carboxylic acid and its metal complexes (Zn, Ni, Co, Fe and Mn) as NO synthase inhibitors: DFT calculations, docking studies and molecular dynamics simulations

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2021.109120 ◽

2021 ◽

pp. 109120

Author(s):

Talis Uelisson da Silva ◽

Everton Tomaz da Silva ◽

Karina de Carvalho Pougy ◽

Camilo Henrique da Silva Lima ◽

Sérgio de Paula Machado

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Carboxylic Acid ◽

Dft Calculations ◽

Metal Complexes ◽

Docking Studies ◽

No Synthase ◽

Fe And Mn ◽

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 ◽