Blind protein structure prediction using accelerated free-energy simulations - Science Advances
Blind protein structure prediction using accelerated free-energy simulations - Science Advances
Blind protein structure prediction using accelerated free-energy simulations Science AdvancesWe report a key proof of principle of a new acceleration method for predicting protein structures by molecular ...
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03-24-2019 10:41 PM
Blind protein structure prediction using accelerated free-energy simulations - Science Advances
Blind protein structure prediction using accelerated free-energy simulations - Science Advances
Blind protein structure prediction using accelerated free-energy simulations Science AdvancesWe report a key proof of principle of a new acceleration method for predicting protein structures by molecular ...
Read here
Protein Science by DNA Sequencing: How Advances in Molecular Biology Are Accelerating Biochemistry
Protein Science by DNA Sequencing: How Advances in Molecular Biology Are Accelerating Biochemistry
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/acs.biochem.7b00886/20171020/images/medium/bi-2017-008868_0004.gif
Biochemistry
DOI: 10.1021/acs.biochem.7b00886
http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/bichaw/~4/vJJECwRnRgQ
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10-24-2017 01:41 AM
[NMR paper] Molecular dynamics simulations on PGLa using NMR orientational constraints.
Molecular dynamics simulations on PGLa using NMR orientational constraints.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--production.springer.de-OnlineResources-Logos-springerlink.gif Related Articles Molecular dynamics simulations on PGLa using NMR orientational constraints.
J Biomol NMR. 2015 Nov;63(3):265-74
Authors: Sternberg U, Witter R
Abstract
NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the...
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08-25-2016 06:10 PM
[NMR paper] Protocol To Make Protein NMR Structures Amenable to Stable Long Time Scale Molecular Dynamics Simulations.
Protocol To Make Protein NMR Structures Amenable to Stable Long Time Scale Molecular Dynamics Simulations.
Related Articles Protocol To Make Protein NMR Structures Amenable to Stable Long Time Scale Molecular Dynamics Simulations.
J Chem Theory Comput. 2014 Apr 8;10(4):1781-7
Authors: Li DW, Brüschweiler R
Abstract
A robust protocol for the treatment of NMR protein structures is presented that makes them amenable to long time scale molecular dynamics (MD) simulations that are stable. The protocol embeds an NMR structure in a...
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11-22-2015 01:36 AM
Molecular dynamics simulations on PGLa using NMR orientational constraints
Molecular dynamics simulations on PGLa using NMR orientational constraints
Abstract
NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics...
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09-11-2015 06:48 AM
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...