Internal Mobility of the Basic Pancreatic Trypsin Inhibitor in Solution: A Comparison of NMR Spin Relaxation Measurements and Molecular Dynamics Simulations

Spin Relaxation ◽

Trypsin Inhibitor ◽

Relaxation Measurements ◽

Basic Pancreatic Trypsin Inhibitor ◽

Internal Mobility ◽

Nmr Spin Relaxation ◽

Validation of Molecular Dynamics Simulations of Biomolecules Using NMR Spin Relaxation as Benchmarks: Application to the AMBER99SB Force Field

Journal of Chemical Theory and Computation ◽

10.1021/ct7000045 ◽

2007 ◽

Vol 3 (3) ◽

pp. 961-975 ◽

Cited By ~ 161

Author(s):

Scott A. Showalter ◽

Rafael Brüschweiler

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Spin Relaxation ◽

Nmr Spin Relaxation ◽

Molecular Dynamics Simulations in Heterogeneous Dielectrica and Debye-Hückel Media - Application to the Protein Bovine Pancreatic Trypsin Inhibitor

Molecular Simulation ◽

10.1080/08927029208022491 ◽

1992 ◽

Vol 8 (6) ◽

pp. 361-387 ◽

Cited By ~ 36

Author(s):

C. Niedermeier ◽

K. Schulten

Keyword(s):

Molecular Dynamics ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b12412 ◽

2017 ◽

Vol 121 (12) ◽

pp. 6674-6684 ◽

Cited By ~ 18

Author(s):

Sylvia M. Mutisya ◽

Alexsandro Kirch ◽

James M. de Almeida ◽

Verónica M. Sánchez ◽

Caetano R. Miranda

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Spin Relaxation ◽

Nmr Spin Relaxation ◽

Dynamics Simulations ◽

Slit Pores ◽

Hydrogen Bond Analysis

Ab Initio Prediction of NMR Spin Relaxation Parameters from Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00750 ◽

2018 ◽

Vol 14 (2) ◽

pp. 1009-1019 ◽

Cited By ~ 13

Author(s):

Po-chia Chen ◽

Maggy Hologne ◽

Olivier Walker ◽

Janosch Hennig

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Spin Relaxation ◽

Relaxation Parameters ◽

Ab Initio Prediction ◽

Nmr Spin Relaxation ◽

Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long-time molecular dynamics simulations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340230107 ◽

1995 ◽

Vol 23 (1) ◽

pp. 49-62 ◽

Cited By ~ 28

Author(s):

R. M. Brunne ◽

K. D. Berndt ◽

P. Güntert ◽

K. Wüthrich ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Internal Dynamics ◽

Long Time ◽

13C spin relaxation studies of the basic pancreatic trypsin inhibitor

Organic Magnetic Resonance ◽

10.1002/mrc.1270081011 ◽

1976 ◽

Vol 8 (10) ◽

pp. 532-535 ◽

Cited By ~ 15

Author(s):

Kurt Wüthrich ◽

Rudolf Baumann

Keyword(s):

Spin Relaxation ◽

Trypsin Inhibitor ◽

Basic Pancreatic Trypsin Inhibitor ◽

Relaxation Studies

Comparative studies of conformation and internal mobility in native and circular basic pancreatic trypsin inhibitor by 1H nuclear magnetic resonance in solution

European Journal of Biochemistry ◽

10.1111/j.1432-1033.1985.tb09215.x ◽

1985 ◽

Vol 152 (2) ◽

pp. 429-437 ◽

Cited By ~ 22

Author(s):

Walter J. CHAZIN ◽

David P. GOLDENBERG ◽

Thomas E. CREIGHTON ◽

Kurt WUTHRICH

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Trypsin Inhibitor ◽

Comparative Studies ◽

1H Nuclear Magnetic Resonance ◽

Basic Pancreatic Trypsin Inhibitor ◽

Internal Mobility ◽

Nuclear Magnetic

Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations

The Journal of Physical Chemistry ◽

10.1021/j100111a046 ◽

1993 ◽

Vol 97 (9) ◽

pp. 2009-2014 ◽

Cited By ~ 124

Author(s):

Paul E. Smith ◽

Roger M. Brunne ◽

Alan E. Mark ◽

Wilfred F. Van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Dielectric Properties ◽

Trypsin Inhibitor ◽

Backbone dynamics of calbindin D9k: comparison of molecular dynamics simulations and nitrogen-15 NMR relaxation measurements

Journal of the American Chemical Society ◽

10.1021/ja00038a086 ◽

1992 ◽

Vol 114 (12) ◽

pp. 4934-4936 ◽

Cited By ~ 21

Author(s):

Johan Koerdel ◽

Olle Teleman

Keyword(s):

Molecular Dynamics ◽

Nmr Relaxation ◽

Backbone Dynamics ◽

Calbindin D9k ◽

Relaxation Measurements ◽

1H Nuclear Spin Relaxation of Liquid Water from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp510013q ◽

2015 ◽

Vol 119 (5) ◽

pp. 1966-1973 ◽

Cited By ~ 18

Author(s):

C. Calero ◽

J. Martí ◽

E. Guàrdia

Keyword(s):

Molecular Dynamics ◽

Spin Relaxation ◽

Liquid Water ◽

Nuclear Spin ◽

Nuclear Spin Relaxation ◽