Inclusion of citral isomers in native and methylated cyclodextrins: Structural insights by X-ray crystallography and molecular dynamics simulation analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130169 ◽

2021 ◽

Vol 1234 ◽

pp. 130169

Author(s):

Katerina Fourtaka ◽

Elias Christoforides ◽

Pavlos Tzamalis ◽

Kostas Bethanis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Analysis ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography ◽

Methylated Cyclodextrins ◽

Structural Insights

Download Full-text

Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation

Physical Chemistry Chemical Physics ◽

10.1039/b819157c ◽

2009 ◽

Vol 11 (15) ◽

pp. 2601 ◽

Cited By ~ 12

Author(s):

Birger Dittrich ◽

John E. Warren ◽

Francesca P. A. Fabbiani ◽

Wolfgang Morgenroth ◽

Ben Corry

Keyword(s):

Molecular Dynamics ◽

Amino Acid ◽

Molecular Dynamics Simulation ◽

Temperature Dependence ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography ◽

Standard Amino Acid

Download Full-text

Multiple binding modes of a small molecule to human Keap1 revealed by X-ray crystallography and molecular dynamics simulation

FEBS Open Bio ◽

10.1016/j.fob.2015.06.011 ◽

2015 ◽

Vol 5 (1) ◽

pp. 557-570 ◽

Cited By ~ 22

Author(s):

Mikiya Satoh ◽

Hajime Saburi ◽

Tomoyuki Tanaka ◽

Yoshinori Matsuura ◽

Hisashi Naitow ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Small Molecule ◽

Dynamics Simulation ◽

Binding Modes ◽

X Ray ◽

X Ray Crystallography ◽

Multiple Binding

Download Full-text

1P-020 Mechanism of Interfacial Activation of a Family I.3 Lipase with Two Lid Structures Revealed by X-ray Crystallography and Molecular Dynamics Simulation(Protein:Structure & Function, The 47th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.49.s66_5 ◽

2009 ◽

Vol 49 (supplement) ◽

pp. S66

Author(s):

Clement Angkawidjaja ◽

Hiroyoshi Matsumura ◽

Yuichi Koga ◽

Kazufumi Takano ◽

Shigenori Kanaya

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Annual Meeting ◽

Dynamics Simulation ◽

X Ray ◽

Interfacial Activation ◽

X Ray Crystallography ◽

Biophysical Society

Download Full-text

Structure of HI-6•Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design

PLoS ONE ◽

10.1371/journal.pone.0005957 ◽

2009 ◽

Vol 4 (6) ◽

pp. e5957 ◽

Cited By ~ 63

Author(s):

Fredrik Ekström ◽

Andreas Hörnberg ◽

Elisabet Artursson ◽

Lars-Gunnar Hammarström ◽

Gunter Schneider ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography ◽

Hi 6

Download Full-text

A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and X-ray crystallography data

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19990415)20:5<546::aid-jcc6>3.0.co;2-l ◽

1999 ◽

Vol 20 (5) ◽

pp. 546-562 ◽

Cited By ~ 1

Author(s):

Ying-Chieh Sun ◽

Shu-Fen Yang ◽

I-Lung Hwang ◽

Tzu-Hsien Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Cobra Venom ◽

X Ray ◽

X Ray Crystallography ◽

Cardiotoxin Ii

Download Full-text

Structure and dynamics of the active site gorge of acetylcholinesterase: Synergistic use of molecular dynamics simulation and X-ray crystallography

Protein Science ◽

10.1002/pro.5560030204 ◽

1994 ◽

Vol 3 (2) ◽

pp. 188-197 ◽

Cited By ~ 104

Author(s):

Paul H. Axelsen ◽

Michal Harel ◽

Israel Silman ◽

Joel L. Sussman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Active Site ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography ◽

Structure And Dynamics

Download Full-text

Ligand orientation of human neuroglobin obtained from solution NMR and molecular dynamics simulation as compared with X-ray crystallography

Journal of Inorganic Biochemistry ◽

10.1016/j.jinorgbio.2009.09.016 ◽

2009 ◽

Vol 103 (12) ◽

pp. 1693-1701 ◽

Cited By ~ 8

Author(s):

Jia Xu ◽

Lianzhi Li ◽

Guowei Yin ◽

Haili Li ◽

Weihong Du

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Solution Nmr ◽

X Ray ◽

X Ray Crystallography ◽

Ligand Orientation

Download Full-text

Insight into the Role of Mg2+ in Hammerhead Ribozyme Catalysis from X-ray Crystallography and Molecular Dynamics Simulation

Journal of Chemical Theory and Computation ◽

10.1021/ct6003142 ◽

2007 ◽

Vol 3 (2) ◽

pp. 325-327 ◽

Cited By ~ 29

Author(s):

Tai-Sung Lee ◽

Carlos Silva-López ◽

Monika Martick ◽

William G. Scott ◽

Darrin M. York

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hammerhead Ribozyme ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography ◽

Insight Into

Download Full-text

Relative stability of protein structures determined by X-ray crystallography or NMR spectroscopy: A molecular dynamics simulation study

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.10496 ◽

2003 ◽

Vol 53 (1) ◽

pp. 111-120 ◽

Cited By ~ 35

Author(s):

Hao Fan ◽

Alan E. Mark

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Simulation Study ◽

Relative Stability ◽

Protein Structures ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography

Download Full-text

Conformational analysis by NMR spectroscopy, molecular dynamics simulation in water and X-ray crystallography of glutamic acid analogues: isomers of 1-aminocyclopentane-1,3-dicarboxylic acid

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29950001111 ◽

1995 ◽

pp. 1111 ◽

Cited By ~ 10

Author(s):

Val�ry Larue ◽

Josyane Gharbi-Benarous ◽

Francine Acher ◽

Giovanni Valle ◽

Marco Crisma ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Glutamic Acid ◽

Dicarboxylic Acid ◽

Dynamics Simulation ◽

X Ray ◽

X Ray Crystallography

Download Full-text