Conformation and Metal Cation Binding of Zwitterionic Alanine Tripeptide in Saline Solutions by Infrared Vibrational Spectroscopy and Molecular Dynamics Simulations

We investigate the orientational dynamics of water molecules solvating phenolate ions using ultrafast vibrational spectroscopy and density functional theory-based molecular dynamics simulations.

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Vibrational spectroscopy combined with molecular dynamics simulations as a tool for studying behavior of reactive aldehydes inserted in phospholipid bilayers

Chemistry and Physics of Lipids ◽

10.1016/j.chemphyslip.2019.104793 ◽

2019 ◽

Vol 225 ◽

pp. 104793

Author(s):

Danijela Bakarić ◽

Dejana Carić ◽

Katarina Vazdar ◽

Mario Vazdar

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Phospholipid Bilayers ◽

Reactive Aldehydes ◽

Dynamics Simulations

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Molecular dynamics simulations of the conformation and diffusion of partially hydrolyzed polyacrylamide in highly saline solutions

Chemical Engineering Science ◽

10.1016/j.ces.2019.115366 ◽

2020 ◽

Vol 214 ◽

pp. 115366 ◽

Cited By ~ 3

Author(s):

Gonzalo R. Quezada ◽

Jorge H. Saavedra ◽

Roberto E. Rozas ◽

Pedro G. Toledo

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Partially Hydrolyzed Polyacrylamide ◽

Dynamics Simulations ◽

Hydrolyzed Polyacrylamide ◽

Saline Solutions ◽

And Diffusion

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Molecular Structures of the Buried Interfaces between Silicone Elastomer and Silane Adhesion Promoters Probed by Sum Frequency Generation Vibrational Spectroscopy and Molecular Dynamics Simulations

ACS Applied Materials & Interfaces ◽

10.1021/am900612r ◽

2009 ◽

Vol 2 (1) ◽

pp. 96-103 ◽

Cited By ~ 12

Author(s):

Anne V. Vázquez ◽

Andrew P. Boughton ◽

Nick E. Shephard ◽

Susan M. Rhodes ◽

Zhan Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Sum Frequency Generation ◽

Molecular Structures ◽

Silicone Elastomer ◽

Sum Frequency ◽

Adhesion Promoters ◽

Buried Interfaces ◽

Dynamics Simulations

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Polarizable Molecular Dynamics Simulations of DNA G-Quadruplexes Reveal Different Properties of Nucleobase Electronic Structure and Cation Binding

Biophysical Journal ◽

10.1016/j.bpj.2019.11.1307 ◽

2020 ◽

Vol 118 (3) ◽

pp. 220a

Author(s):

Justin A. Lemkul

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Cation Binding ◽

Dynamics Simulations

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Conformational Manifold of α-Aminoisobutyric Acid (Aib) Containing Alanine-Based Tripeptides in Aqueous Solution Explored by Vibrational Spectroscopy, Electronic Circular Dichroism Spectroscopy, and Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/ja0738430 ◽

2007 ◽

Vol 129 (43) ◽

pp. 13095-13109 ◽

Cited By ~ 34

Author(s):

Reinhard Schweitzer-Stenner ◽

Widalys Gonzales ◽

Gregory T. Bourne ◽

Jianwen A. Feng ◽

Garland R. Marshall

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Circular Dichroism ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Circular Dichroism Spectroscopy ◽

Electronic Circular Dichroism ◽

Aminoisobutyric Acid ◽

Dynamics Simulations ◽

Circular Dichroïsm

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Molecular dynamics simulations of RNA kissing-loop motifs reveal structural dynamics and formation of cation-binding pockets

Nucleic Acids Research ◽

10.1093/nar/gkg880 ◽

2003 ◽

Vol 31 (23) ◽

pp. 6942-6952 ◽

Cited By ~ 50

Author(s):

K. Reblova

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Dynamics ◽

Cation Binding ◽

Binding Pockets ◽

Dynamics Simulations ◽

Kissing Loop

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Peptide conformational heterogeneity revealed from nonlinear vibrational spectroscopy and molecular-dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.1506151 ◽

2002 ◽

Vol 117 (14) ◽

pp. 6833-6840 ◽

Cited By ~ 159

Author(s):

Sander Woutersen ◽

Rolf Pfister ◽

Peter Hamm ◽

Yuguang Mu ◽

Daniel S. Kosov ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Vibrational Spectroscopy ◽

Conformational Heterogeneity ◽

Dynamics Simulations

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