Site-specific solvation determined by intermolecular nuclear Overhauser effect—measurements and molecular dynamics

Manuel Angulo; Christoph Hawat; Hans-Jörg Hofmann; Stefan Berger

doi:10.1039/b211134a

Site-specific solvation determined by intermolecular nuclear Overhauser effect—measurements and molecular dynamics

Organic & Biomolecular Chemistry ◽

10.1039/b211134a ◽

2003 ◽

Vol 1 (6) ◽

pp. 1049-1052 ◽

Cited By ~ 14

Author(s):

Manuel Angulo ◽

Christoph Hawat ◽

Hans-Jörg Hofmann ◽

Stefan Berger

Keyword(s):

Molecular Dynamics ◽

Nuclear Overhauser Effect ◽

Site Specific ◽

Specific Solvation ◽

Overhauser Effect ◽

Nuclear Overhauser

Download Full-text

A conformation study of α-l-rhap-(1 → 2)-α-l-rhap-(1 → OMe) by NMR nuclear overhauser effect spectroscopy (NOESY) and molecular dynamics calculations

Carbohydrate Research ◽

10.1016/s0008-6215(00)90570-6 ◽

1992 ◽

Vol 229 (2) ◽

pp. 195-211 ◽

Cited By ~ 43

Author(s):

Göran Widmalm ◽

R.Andrew Byrd ◽

William Egan

Keyword(s):

Molecular Dynamics ◽

Nuclear Overhauser Effect ◽

Overhauser Effect ◽

Molecular Dynamics Calculations ◽

Nuclear Overhauser

Download Full-text

Thermodynamic origin ofcis/trans isomers of a proline-containing β-turn model dipeptide in aqueous solution: A combined variable temperature1H-NMR, two-dimensional1H,1H gradient enhanced nuclear overhauser effect spectroscopy (NOESY), one-dimensional steady-state intermolecular13C,1H NOE, and molecular dynamics study

Biopolymers ◽

10.1002/(sici)1097-0282(200001)53:1<72::aid-bip7>3.0.co;2-5 ◽

2000 ◽

Vol 53 (1) ◽

pp. 72-83 ◽

Cited By ~ 12

Author(s):

Anastasios Troganis ◽

Ioannis P. Gerothanassis ◽

Zafiria Athanassiou ◽

Thomas Mavromoustakos ◽

Geoffrey E. Hawkes ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Steady State ◽

Nuclear Overhauser Effect ◽

Trans Isomers ◽

One Dimensional ◽

Overhauser Effect ◽

Nuclear Overhauser

Download Full-text

Interaction of naphthalene derivatives with lipids in membranes studied by the 1H-nuclear Overhauser effect and molecular dynamics simulation

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41984j ◽

2012 ◽

Vol 14 (40) ◽

pp. 14049 ◽

Cited By ~ 5

Author(s):

Megumi Shintani ◽

Yushi Matsuo ◽

Shun Sakuraba ◽

Nobuyuki Matubayasi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nuclear Overhauser Effect ◽

Dynamics Simulation ◽

Naphthalene Derivatives ◽

Overhauser Effect ◽

Nuclear Overhauser

Download Full-text

Glycan flexibility: insights into nanosecond dynamics from a microsecond molecular dynamics simulation explaining an unusual nuclear Overhauser effect

Carbohydrate Research ◽

10.1016/j.carres.2009.11.003 ◽

2010 ◽

Vol 345 (2) ◽

pp. 330-333 ◽

Cited By ~ 23

Author(s):

Jens Landström ◽

Göran Widmalm

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nuclear Overhauser Effect ◽

Dynamics Simulation ◽

Overhauser Effect ◽

Nanosecond Dynamics ◽

Nuclear Overhauser

Download Full-text

Structure refinement of oligonucleotides by molecular dynamics with nuclear overhauser effect interproton distance restraints: Application to 5′ d(C-G-T-A-C-G)2

Journal of Molecular Biology ◽

10.1016/0022-2836(86)90168-3 ◽

1986 ◽

Vol 188 (3) ◽

pp. 455-475 ◽

Cited By ~ 102

Author(s):

Lennart Nilsson ◽

G.Marius Clore ◽

Angela M. Gronenborn ◽

Axel T. Brünger ◽

Martin Karplus

Keyword(s):

Molecular Dynamics ◽

Nuclear Overhauser Effect ◽

Structure Refinement ◽

Interproton Distance ◽

Overhauser Effect ◽

Distance Restraints ◽

Nuclear Overhauser

Download Full-text

Solution structure of [d(GTATATAC)]2 via restrained molecular dynamics simulations with nuclear magnetic resonance constraints derived from relaxation matrix analysis of two-dimensional nuclear overhauser effect experiments

Journal of Molecular Biology ◽

10.1016/0022-2836(91)80219-k ◽

1991 ◽

Vol 221 (1) ◽

pp. 271-292 ◽

Cited By ~ 26

Author(s):

Uli Schmitz ◽

David A. Pearlman ◽

Thomas L. James

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Solution Structure ◽

Nuclear Overhauser Effect ◽

Matrix Analysis ◽

Two Dimensional ◽

Overhauser Effect ◽

Nuclear Overhauser ◽

Dynamics Simulations

Download Full-text

Structure of Antibody-Bound Peptides and Retro−Inverso Analogues. A Transferred Nuclear Overhauser Effect Spectroscopy and Molecular Dynamics Approach†,‡

Biochemistry ◽

10.1021/bi001151h ◽

2001 ◽

Vol 40 (19) ◽

pp. 5720-5727 ◽

Cited By ~ 18

Author(s):

Angélique Phan-Chan-Du ◽

Marie-Christine Petit ◽

Gilles Guichard ◽

Jean-Paul Briand ◽

Sylviane Muller ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Overhauser Effect ◽

Overhauser Effect ◽

Nuclear Overhauser

Download Full-text

Determination of Binding Conformations of Drugs to Human Serum Albumin by Transferred Nuclear Overhauser Effect Measurements and Conformational Analyses Using High-Temperature Molecular Dynamics Calculations

Journal of Pharmaceutical Sciences ◽

10.1021/js970173v ◽

1998 ◽

Vol 87 (3) ◽

pp. 379-386 ◽

Cited By ~ 7

Author(s):

Yasuo Matsushita ◽

Hiroaki Gouda ◽

Hideki Tsujishita ◽

Shuichi Hirono

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Nuclear Overhauser Effect ◽

Overhauser Effect ◽

Molecular Dynamics Calculations ◽

Nuclear Overhauser

Download Full-text

The High-resolution Structure of the Histidine-containing Phosphocarrier Protein HPr from Escherichia coli Determined by Restrained Molecular Dynamics from Nuclear Magnetic Resonance Nuclear Overhauser Effect Data

Journal of Molecular Biology ◽

10.1006/jmbi.1994.1254 ◽

1994 ◽

Vol 237 (5) ◽

pp. 544-559 ◽

Cited By ~ 48

Author(s):

Nico A.J. van Nuland ◽

Ilona W. Hangyi ◽

René C. van Schaik ◽

Herman J.C. Berendsen ◽

Wilfred F. van Gunsteren ◽

...

Keyword(s):

Escherichia Coli ◽

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

High Resolution ◽

Nuclear Overhauser Effect ◽

Effect Data ◽

Overhauser Effect ◽

High Resolution Structure ◽

Nuclear Overhauser ◽

Resolution Structure

Download Full-text

Probing Graphene–Surfactant Interactions in Aqueous Dispersions with Nuclear Overhauser Effect NMR Spectroscopy and Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b05404 ◽

2017 ◽

Vol 121 (30) ◽

pp. 16637-16643 ◽

Cited By ~ 2

Author(s):

Vaishali Arunachalam ◽

Sukumaran Vasudevan

Keyword(s):

Molecular Dynamics ◽

Nmr Spectroscopy ◽

Molecular Dynamics Simulations ◽

Nuclear Overhauser Effect ◽

Aqueous Dispersions ◽

Overhauser Effect ◽

Surfactant Interactions ◽

Nuclear Overhauser ◽

Dynamics Simulations

Download Full-text