Direct prediction of residual dipolar couplings of small molecules in a stretched gel by stochastic molecular dynamics simulations

2015 ◽  
Vol 53 (3) ◽  
pp. 213-217 ◽  
Author(s):  
Andreas O. Frank ◽  
J. Christoph Freudenberger ◽  
Alexey K. Shaytan ◽  
Horst Kessler ◽  
Burkhard Luy
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Dynamics Simulations

Limited Flexibility of Lactose Detected from Residual Dipolar Couplings Using Molecular Dynamics Simulations and Steric Alignment Methods

2005 ◽  
Vol 127 (10) ◽  
pp. 3589-3595 ◽  
Author(s):  
Manuel Martín-Pastor ◽  
Angeles Canales ◽  
Francisco Corzana ◽  
Juan L. Asensio ◽  
Jesús Jiménez-Barbero
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Dipolar Couplings ◽  
Dynamics Simulations

scholarly journals Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

2019 ◽  
Vol 10 (38) ◽  
pp. 8774-8791 ◽  
Author(s):  
Pavleta Tzvetkova ◽  
Ulrich Sternberg ◽  
Thomas Gloge ◽  
Armando Navarro-Vázquez ◽  
Burkhard Luy
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Residual Dipolar Couplings ◽  
Structural Models ◽  
Dipolar Couplings ◽  
Conformational Space ◽  
Flexible Molecules ◽  
Dynamics Simulations

The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.

Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases

2019 ◽  
Vol 25 (5) ◽  
Author(s):  
Karl M. García-Ruiz ◽  
Andrés F. Marmolejo-Valencia ◽  
Augusto González-Navejas ◽  
Laura Dominguez ◽  
Carlos Amador-Bedolla
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Membrane permeability of small molecules from unbiased molecular dynamics simulations

2020 ◽  
Vol 153 (12) ◽  
pp. 124107 ◽  
Author(s):  
Andreas Krämer ◽  
An Ghysels ◽  
Eric Wang ◽  
Richard M. Venable ◽  
Jeffery B. Klauda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Membrane Permeability ◽  
Dynamics Simulations

scholarly journals Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

2021 ◽  
Author(s):  
Michael P. O'Hagan ◽  
Susanta Haldar ◽  
Juan C. Morales ◽  
Adrian J. Mulholland ◽  
M. Carmen Galan
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Solution Phase ◽  
Enhanced Sampling ◽  
Quadruplex Dna ◽  
G Quadruplex ◽  
Dynamics Simulations

Enhanced sampling molecular dynamics simulations and solution-phase experiments come together to demonstrate the diverse effects of G4-interactive small molecules.

scholarly journals Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

2020 ◽  
Vol 60 (5) ◽  
pp. 2591-2604 ◽  
Author(s):  
John W. Vant ◽  
Shae-Lynn J. Lahey ◽  
Kalyanashis Jana ◽  
Mrinal Shekhar ◽  
Daipayan Sarkar ◽  
...  
Keyword(s):  
Neural Network ◽  
Electron Microscopy ◽  
Molecular Dynamics ◽  
Small Molecules ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document