Infrared spectroscopy in the gas and liquid phase from first principle molecular dynamics simulations: application to small peptides

First Principle ◽

Small Peptides ◽

Using Molecular Dynamics Simulations to Understand Electron Beam Interactions with Macromolecules in Liquid-phase Transmission Electron Microscopy

Microscopy and Microanalysis ◽

10.1017/s1431927621010084 ◽

2021 ◽

Vol 27 (S1) ◽

pp. 2892-2893

Author(s):

John Smith ◽

Chang Liu ◽

Qian Chen

Keyword(s):

Electron Microscopy ◽

Molecular Dynamics ◽

Transmission Electron Microscopy ◽

Electron Beam ◽

Liquid Phase ◽

Transmission Electron ◽

Phase Transmission ◽

Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

ACS Earth and Space Chemistry ◽

10.1021/acsearthspacechem.0c00286 ◽

2021 ◽

Author(s):

Murali Gopal Muraleedharan ◽

Hassnain Asgar ◽

Seung Ho Hahn ◽

Nabankur Dasgupta ◽

Greeshma Gadikota ◽

...

Keyword(s):

Molecular Dynamics ◽

Infrared Spectroscopy ◽

Formic Acid ◽

X Ray ◽

Reactive Molecular Dynamics ◽

X Ray Scattering ◽

Scattering Measurements ◽

Dynamics Simulations ◽

Interfacial Reactivity

Aggregation of small peptides studied by molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21168 ◽

2006 ◽

Vol 65 (4) ◽

pp. 914-921 ◽

Cited By ~ 14

Author(s):

Dagmar Flöck ◽

Giulia Rossetti ◽

Isabella Daidone ◽

Andrea Amadei ◽

Alfredo Di Nola

Keyword(s):

Molecular Dynamics ◽

Small Peptides ◽

Understanding the Stabilization of Liquid-Phase-Exfoliated Graphene in Polar Solvents: Molecular Dynamics Simulations and Kinetic Theory of Colloid Aggregation

Journal of the American Chemical Society ◽

10.1021/ja1064284 ◽

2010 ◽

Vol 132 (41) ◽

pp. 14638-14648 ◽

Cited By ~ 207

Author(s):

Chih-Jen Shih ◽

Shangchao Lin ◽

Michael S. Strano ◽

Daniel Blankschtein

Keyword(s):

Molecular Dynamics ◽

Liquid Phase ◽

Kinetic Theory ◽

Polar Solvents ◽

Exfoliated Graphene ◽

Exploring the Energy Landscape of Small Peptides and Proteins by Molecular Dynamics Simulations

Protein and Peptide Folding, Misfolding, and Non-Folding ◽

10.1002/9781118183373.ch2 ◽

2012 ◽

pp. 55-77 ◽

Cited By ~ 4

Author(s):

Gerhard Stock ◽

Abhinav Jain ◽

Laura Riccardi ◽

Phuong H. Nguyen

Keyword(s):

Molecular Dynamics ◽

Energy Landscape ◽

Small Peptides ◽

Theoretical and Computational Chemistry - Molecular Dynamics - From Classical to Quantum Methods ◽

Ways and Means to Enhance the Configurational Sampling of Small Peptides in Aqueous Solution in Molecular Dynamics Simulations

10.1016/s1380-7323(99)80054-5 ◽

1999 ◽

pp. 859-898 ◽

Cited By ~ 4

Author(s):

Frederico Nardi ◽

Rebecca C. Wade

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Small Peptides ◽

Insight into the Role of Water on the Methylation of Hexamethylbenzene in H‐SAPO‐34 from First Principle Molecular Dynamics Simulations

ChemCatChem ◽

10.1002/cctc.201900618 ◽

2019 ◽

Vol 11 (16) ◽

pp. 3993-4010 ◽

Cited By ~ 6

Author(s):

Simon Bailleul ◽

Sven M. J. Rogge ◽

Louis Vanduyfhuys ◽

Veronique Van Speybroeck

Keyword(s):

Molecular Dynamics ◽

First Principle ◽

Dynamics Simulations ◽

Insight Into

Molecular dynamics simulations of solid–liquid phase transition in small water aggregates

Computational Materials Science ◽

10.1016/j.commatsci.2004.11.015 ◽

2006 ◽

Vol 36 (1-2) ◽

pp. 166-170 ◽

Cited By ~ 11

Author(s):

Andrei V. Egorov ◽

Elena N. Brodskaya ◽

Aatto Laaksonen

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Liquid Phase ◽

Liquid Phase Transition ◽

Small Water ◽

Dynamics Simulations ◽

Solid Liquid

Structure of Liquid Formic Acid Investigated by First Principle and Classical Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp051731u ◽

2005 ◽

Vol 109 (35) ◽

pp. 17006-17013 ◽

Cited By ~ 18

Author(s):

Riccardo Chelli ◽

Roberto Righini ◽

Salvatore Califano

Keyword(s):

Molecular Dynamics ◽

Formic Acid ◽

First Principle ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Structure Of Liquid

Shear Viscosity of Liquid-Phase Yukawa Plasmas from Molecular Dynamics Simulations on Graphics Processing Units

Contributions to Plasma Physics ◽

10.1002/ctpp.201100083 ◽

2012 ◽

Vol 52 (3) ◽

pp. 194-198 ◽

Cited By ~ 5

Author(s):

Á. Budea ◽

A. Derzsi ◽

P. Hartmann ◽

Z. Donkó

Keyword(s):

Molecular Dynamics ◽

Liquid Phase ◽

Shear Viscosity ◽

Graphics Processing Units ◽

Dynamics Simulations ◽

Graphics Processing