Human Factor Xa Bound Amidine Inhibitor Conformation by Double Rotational-Echo Double Resonance Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Lynda M. McDowell; Margaret A. McCarrick; Daniel R. Studelska; Robert D. O'Connor; David R. Light; William J. Guilford; Damian Arnaiz; Marc Adler; Jerry L. Dallas; Barbara Poliks; Jacob Schaefer

doi:10.1021/jm0202324

Human Factor Xa Bound Amidine Inhibitor Conformation by Double Rotational-Echo Double Resonance Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Journal of Medicinal Chemistry ◽

10.1021/jm0202324 ◽

2003 ◽

Vol 46 (3) ◽

pp. 359-363 ◽

Cited By ~ 8

Author(s):

Lynda M. McDowell ◽

Margaret A. McCarrick ◽

Daniel R. Studelska ◽

Robert D. O'Connor ◽

David R. Light ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Human Factor ◽

Double Resonance ◽

Factor Xa ◽

Rotational Echo Double Resonance ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00200 ◽

2021 ◽

Author(s):

Gábor Balogh ◽

Tamás Gyöngyösi ◽

István Timári ◽

Mihály Herczeg ◽

Anikó Borbás ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Conformational Analysis ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Resonance Spectroscopy ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Molecular Recognition of the Thomsen-Friedenreich Antigen–Threonine Conjugate by Adhesion/Growth Regulatory Galectin-3: Nuclear Magnetic Resonance Studies and Molecular Dynamics Simulations

Biochemistry ◽

10.1021/bi300761s ◽

2012 ◽

Vol 51 (37) ◽

pp. 7278-7289 ◽

Cited By ~ 25

Author(s):

Austin B. Yongye ◽

Luis Calle ◽

Ana Ardá ◽

Jesús Jiménez-Barbero ◽

Sabine André ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Recognition ◽

Molecular Dynamics Simulations ◽

Magnetic Resonance Studies ◽

Galectin 3 ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Dynamic aspects of antibody:oligosaccharide complexes characterized by molecular dynamics simulations and saturation transfer difference nuclear magnetic resonance

Glycobiology ◽

10.1093/glycob/cwr059 ◽

2011 ◽

Vol 21 (12) ◽

pp. 1570-1579 ◽

Cited By ~ 13

Author(s):

François-Xavier Theillet ◽

Martin Frank ◽

Brigitte Vulliez-Le Normand ◽

Catherine Simenel ◽

Sylviane Hoos ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Saturation Transfer ◽

Saturation Transfer Difference ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Identification of Preferred Multimodal Ligand Binding Regions on IgG1 FC using Nuclear Magnetic Resonance and Molecular Dynamics Simulations

10.22541/au.159611515.59404427 ◽

2020 ◽

Author(s):

Ronak Gudhka ◽

Camille Bilodeau ◽

Scott McCallum ◽

Mark McCoy ◽

David Roush ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Binding Regions ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Molecular Dynamics Simulations as a Complement to Nuclear Magnetic Resonance and X-Ray Diffraction Measurements

Methods in Membrane Lipids ◽

10.1385/1-59745-519-9:89 ◽

2007 ◽

pp. 89-102

Author(s):

Scott E. Feller

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Conformation of a Trimannoside Bound to Mannose-Binding Protein by Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/s0006-3495(02)75610-5 ◽

2002 ◽

Vol 82 (5) ◽

pp. 2683-2699 ◽

Cited By ~ 16

Author(s):

Eric W. Sayers ◽

James H. Prestegard

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Binding Protein ◽

Mannose Binding Protein ◽

Mannose Binding ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Probing multimodal ligand binding regions on ubiquitin using nuclear magnetic resonance, chromatography, and molecular dynamics simulations

Journal of Chromatography A ◽

10.1016/j.chroma.2011.12.101 ◽

2012 ◽

Vol 1229 ◽

pp. 113-120 ◽

Cited By ~ 21

Author(s):

Melissa A. Holstein ◽

Wai Keen Chung ◽

Siddharth Parimal ◽

Alexander S. Freed ◽

Blanca Barquera ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Binding Regions ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Conformational Analysis of Aliskiren, a Potent Renin Inhibitor, Using High-Resolution Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/ci200130m ◽

2011 ◽

Vol 51 (9) ◽

pp. 2386-2397 ◽

Cited By ~ 2

Author(s):

Minos-Timotheos Matsoukas ◽

Panagiotis Zoumpoulakis ◽

Theodore Tselios

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

High Resolution ◽

Conformational Analysis ◽

Molecular Dynamics Simulations ◽

Renin Inhibitor ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Multiple Loop Conformations of Peptides Predicted by Molecular Dynamics Simulations Are Compatible with Nuclear Magnetic Resonance†

Biochemistry ◽

10.1021/bi047453r ◽

2005 ◽

Vol 44 (12) ◽

pp. 4829-4840 ◽

Cited By ~ 11

Author(s):

Heiko Carstens ◽

Christian Renner ◽

Alexander G. Milbradt ◽

Luis Moroder ◽

Paul Tavan

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Loop Conformations ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Gramicidin A Backbone and Side Chain Dynamics Evaluated by Molecular Dynamics Simulations and Nuclear Magnetic Resonance Experiments. II: Nuclear Magnetic Resonance Experiments

The Journal of Physical Chemistry B ◽

10.1021/jp200906y ◽

2011 ◽

Vol 115 (22) ◽

pp. 7427-7432 ◽

Cited By ~ 2

Author(s):

Vitaly V. Vostrikov ◽

Hong Gu ◽

Helgi I. Ingólfsson ◽

James F. Hinton ◽

Olaf S. Andersen ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Gramicidin A ◽

Side Chain ◽

Chain Dynamics ◽

Dynamics Simulations ◽

Side Chain Dynamics ◽

Nuclear Magnetic

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