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

2003 ◽  
Vol 53 (1) ◽  
pp. 111-120 ◽  
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

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

2009 ◽  
Vol 11 (15) ◽  
pp. 2601 ◽  
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

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

FEBS Open Bio ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 557-570 ◽  
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

A cylinder-shaped double ribbon structure formed by an amyloid hairpin peptide derived from the β-sheet of murine PrP: An X-ray and molecular dynamics simulation study

2005 ◽  
Vol 150 (3) ◽  
pp. 284-299 ◽  
Author(s):  
Vincent Croixmarie ◽  
Fatma Briki ◽  
Gabriel David ◽  
Yves-Marie Coïc ◽  
Ludmila Ovtracht ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
X Ray ◽  
Ribbon Structure ◽  
Β Sheet

Hydration of the Calcium Ion. An EXAFS, Large-Angle X-ray Scattering, and Molecular Dynamics Simulation Study

2001 ◽  
Vol 123 (3) ◽  
pp. 431-441 ◽  
Author(s):  
Farideh Jalilehvand ◽  
Daniel Spångberg ◽  
Patric Lindqvist-Reis ◽  
Kersti Hermansson ◽  
Ingmar Persson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Calcium Ion ◽  
Large Angle ◽  
Dynamics Simulation ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

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

PLoS ONE ◽  
2009 ◽  
Vol 4 (6) ◽  
pp. e5957 ◽  
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 ◽  
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