scholarly journals Inferring Structural Ensembles from Noisy Experiments and Molecular Dynamics: Correcting Force Field Bias with Bayesian Energy Landscape Tilting

2014 ◽  
Vol 106 (2) ◽  
pp. 406a
Author(s):  
Kyle Beauchamp ◽  
Vijay Pande ◽  
Rhiju Das
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Energy Landscape ◽  
Structural Ensembles ◽  
Field Bias

Molecular Dynamics Study of Aqueous Solution of Polyethylene Oxide: Critical Test of Force Field Models

2013 ◽  
Vol 11 (4) ◽  
pp. 371-383 ◽  
Author(s):  
Yong-Lei Wang ◽  
Rochelle S. Lawrence ◽  
Zhong-Yuan Lu ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Force Field ◽  
Polyethylene Oxide ◽  
Critical Test

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations

Molecular dynamics study of DNA binding by INT-DBD under a polarized force field

2013 ◽  
Vol 34 (13) ◽  
pp. 1136-1142 ◽  
Author(s):  
Xue X. Yao ◽  
Chang G. Ji ◽  
Dai Q. Xie ◽  
John Z.H. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Dna Binding ◽  
Force Field

Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field†

2005 ◽  
Vol 109 (14) ◽  
pp. 6705-6713 ◽  
Author(s):  
Sergei Yu. Noskov ◽  
Guillaume Lamoureux ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Polarizable Force Field
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