Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor

Michel Masella; Daniel Borgis; Philippe Cuniasse

doi:10.1002/jcc.20932

Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor

Journal of Computational Chemistry ◽

10.1002/jcc.20932 ◽

2008 ◽

Vol 29 (11) ◽

pp. 1707-1724 ◽

Cited By ~ 33

Author(s):

Michel Masella ◽

Daniel Borgis ◽

Philippe Cuniasse

Keyword(s):

Force Field ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Coarse Grained ◽

Model Application ◽

Polarizable Force Field ◽

Solvent Model ◽

Pancreatic Trypsin Inhibitor ◽

Dynamics Simulations

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 ◽

Molecular Dynamics Simulations ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pancreatic Trypsin Inhibitor ◽

Dynamics Simulations

Combining a polarizable force-field and a coarse-grained polarizable solvent model. II. Accounting for hydrophobic effects

Journal of Computational Chemistry ◽

10.1002/jcc.21846 ◽

2011 ◽

Vol 32 (12) ◽

pp. 2664-2678 ◽

Cited By ~ 24

Author(s):

Michel Masella ◽

Daniel Borgis ◽

Philippe Cuniasse

Keyword(s):

Force Field ◽

Coarse Grained ◽

Polarizable Force Field ◽

Hydrophobic Effects ◽

Solvent Model

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 ◽

Molecular Dynamics Simulations ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Internal Dynamics ◽

Pancreatic Trypsin Inhibitor ◽

Long Time ◽

Dynamics Simulations

Secretion incompetence of bovine pancreatic trypsin inhibitor expressed in Escherichia coli.

Journal of Biological Chemistry ◽

10.1016/s0021-9258(18)49942-5 ◽

1991 ◽

Vol 266 (5) ◽

pp. 2970-2977

Author(s):

B Nilsson ◽

C Berman-Marks ◽

I D Kuntz ◽

S Anderson

Keyword(s):

Escherichia Coli ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pancreatic Trypsin Inhibitor

Normal modes of vibration in bovine pancreatic trypsin inhibitor and its mechanical property

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340020407 ◽

1987 ◽

Vol 2 (4) ◽

pp. 308-329 ◽

Cited By ~ 90

Author(s):

Tetsuo Nishikawa ◽

Nobuhiro Gō

Keyword(s):

Mechanical Property ◽

Trypsin Inhibitor ◽

Normal Modes ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pancreatic Trypsin Inhibitor ◽

Modes Of Vibration

Screening for Stable Mutants with Amino Acid Pairs Substituted for the Disulfide Bond between Residues 14 and 38 of Bovine Pancreatic Trypsin Inhibitor (BPTI)

Journal of Biological Chemistry ◽

10.1074/jbc.m208893200 ◽

2002 ◽

Vol 277 (52) ◽

pp. 51043-51048 ◽

Cited By ~ 18

Author(s):

Yoshihisa Hagihara ◽

Kentaro Shiraki ◽

Tsutomu Nakamura ◽

Koichi Uegaki ◽

Masahiro Takagi ◽

...

Keyword(s):

Amino Acid ◽

Disulfide Bond ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pancreatic Trypsin Inhibitor

Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

10.1063/1.4938814 ◽

2015 ◽

Author(s):

Nazanin Davari ◽

Shokouh Haghdani ◽

Per-Olof Åstrand

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Local Field ◽

Frequency Dependent ◽

Polarizable Force Field ◽

Dielectric Liquids ◽

Dynamics Simulations

Synthetic Approaches to Disulfide-free Circular Bovine Pancreatic Trypsin Inhibitor (c-BPTI) Analogues

International Journal of Peptide Research and Therapeutics ◽

10.1007/s10989-006-9023-6 ◽

2006 ◽

Vol 12 (2) ◽

pp. 93-104 ◽

Cited By ~ 1

Author(s):

Judit Tulla-Puche ◽

Irina V. Getun ◽

Yvonne M. Angell ◽

Jordi Alsina ◽

Fernando Albericio ◽

...

Keyword(s):

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pancreatic Trypsin Inhibitor ◽

Synthetic Approaches

A Pulsed-Field Gradient NMR Study of Bovine Pancreatic Trypsin Inhibitor Self-Association†

Biochemistry ◽

10.1021/bi9622229 ◽

1997 ◽

Vol 36 (11) ◽

pp. 3383-3388 ◽

Cited By ~ 46

Author(s):

Elena Ilyina ◽

Vikram Roongta ◽

Hong Pan ◽

Clare Woodward ◽

Kevin H. Mayo

Keyword(s):

Field Gradient ◽

Trypsin Inhibitor ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Pulsed Field Gradient Nmr ◽

Pulsed Field ◽

Nmr Study ◽

Pancreatic Trypsin Inhibitor ◽

Self Association

Circular dichroism spectroscopy of the intermediates that precede the rate-limiting step of the refolding pathway of bovine pancreatic trypsin inhibitor. Relationship of conformation and the refolding pathway

Biochemistry ◽

10.1021/bi00279a020 ◽

1983 ◽

Vol 22 (10) ◽

pp. 2433-2440 ◽

Cited By ~ 34

Author(s):

Phyllis Anne Kosen ◽

Thomas E. Creighton ◽

Elkan R. Blout

Keyword(s):

Circular Dichroism ◽

Trypsin Inhibitor ◽

Circular Dichroism Spectroscopy ◽

Bovine Pancreatic Trypsin Inhibitor ◽

Rate Limiting Step ◽

Limiting Step ◽

Pancreatic Trypsin Inhibitor ◽

Relationship Of ◽

Rate Limiting ◽

Circular Dichroïsm