PRIMO/PRIMONA: A coarse‐grained model for proteins and nucleic acids that preserves near‐atomistic accuracy

The new coarse graining model PRIMO/PRIMONA for proteins and nucleic acids is proposed. This model combines one to several heavy atoms into coarse‐grained sites that are chosen to allow an analytical, high‐resolution reconstruction of all‐atom models based on molecular bonding geometry constraints. The accuracy of proposed reconstruction method in terms of structure and energetics is tested and compared with other popular reconstruction methods for a variety of protein and nucleic acid test sets. Proteins 2010. © 2009 Wiley‐Liss, Inc.

[1]  Michael Feig,et al.  Is Alanine Dipeptide a Good Model for Representing the Torsional Preferences of Protein Backbones? , 2008, Journal of chemical theory and computation.

[2]  M Feig,et al.  Accurate reconstruction of all‐atom protein representations from side‐chain‐based low‐resolution models , 2000, Proteins.

[3]  H A Scheraga,et al.  Conversion from a virtual‐bond chain to a complete polypeptide backbone chain , 1984, Biopolymers.

[4]  P. Kollman,et al.  Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution. , 1998, Science.

[5]  Gregory A Voth,et al.  Peptide folding using multiscale coarse-grained models. , 2008, The journal of physical chemistry. B.

[6]  R. Larson,et al.  The MARTINI Coarse-Grained Force Field: Extension to Proteins. , 2008, Journal of chemical theory and computation.

[7]  Valentina Tozzini,et al.  Coarse-grained models for proteins. , 2005, Current opinion in structural biology.

[8]  Roland L. Dunbrack,et al.  proteins STRUCTURE O FUNCTION O BIOINFORMATICS Improved prediction of protein side-chain conformations with SCWRL4 , 2022 .

[9]  Gregory A Voth,et al.  Solvent-free lipid bilayer model using multiscale coarse-graining. , 2009, The journal of physical chemistry. B.

[10]  Feng Ding,et al.  Multiscale modeling of nucleosome dynamics. , 2007, Biophysical journal.

[11]  D. Thirumalai,et al.  Mechanical unfolding of RNA hairpins. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[12]  Joanna Trylska,et al.  Coarse‐grained force field for the nucleosome from self‐consistent multiscaling , 2008, J. Comput. Chem..

[13]  J. Skolnick,et al.  Monte carlo simulations of protein folding. I. Lattice model and interaction scheme , 1994, Proteins.

[14]  M. Levitt,et al.  Computer simulation of protein folding , 1975, Nature.

[15]  D. Tieleman,et al.  The MARTINI force field: coarse grained model for biomolecular simulations. , 2007, The journal of physical chemistry. B.

[16]  Lydia E Kavraki,et al.  From coarse‐grain to all‐atom: Toward multiscale analysis of protein landscapes , 2007, Proteins.

[17]  Peter L. Freddolino,et al.  Ten-microsecond molecular dynamics simulation of a fast-folding WW domain. , 2008, Biophysical journal.

[18]  Adam Liwo,et al.  A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data , 1997, J. Comput. Chem..

[19]  Adrien Saladin,et al.  Insights on protein‐DNA recognition by coarse grain modelling , 2008, J. Comput. Chem..

[20]  G M Crippen,et al.  A 1.8 Å resolution potential function for protein folding , 1990, Biopolymers.

[21]  C. Sander,et al.  Database algorithm for generating protein backbone and side-chain co-ordinates from a C alpha trace application to model building and detection of co-ordinate errors. , 1991, Journal of molecular biology.

[22]  Alexander D. MacKerell,et al.  All-atom empirical potential for molecular modeling and dynamics studies of proteins. , 1998, The journal of physical chemistry. B.

[23]  C. Brooks,et al.  Novel generalized Born methods , 2002 .

[24]  F. Ding,et al.  Ab initio RNA folding by discrete molecular dynamics: from structure prediction to folding mechanisms. , 2008, RNA.

[25]  Klaus Schulten,et al.  Stability and dynamics of virus capsids described by coarse-grained modeling. , 2006, Structure.

[26]  T. Head-Gordon,et al.  Minimalist models for protein folding and design. , 2003, Current opinion in structural biology.

[27]  Roland L. Dunbrack Rotamer libraries in the 21st century. , 2002, Current opinion in structural biology.

[28]  D. Schwartz,et al.  A coarse grain model for DNA. , 2007, The Journal of chemical physics.

[29]  J. Skolnick,et al.  Assembly of protein structure from sparse experimental data: An efficient Monte Carlo model , 1998, Proteins.

[30]  P. Derreumaux,et al.  A coarse‐grained protein force field for folding and structure prediction , 2007, Proteins.

[31]  Gregory A Voth,et al.  Reconstructing atomistic detail for coarse-grained models with resolution exchange. , 2008, The Journal of chemical physics.

[32]  Roland L. Dunbrack,et al.  Backbone-dependent rotamer library for proteins. Application to side-chain prediction. , 1993, Journal of molecular biology.

[33]  C. Hall,et al.  α‐Helix formation: Discontinuous molecular dynamics on an intermediate‐resolution protein model , 2001, Proteins.

[34]  A. Kolinski Protein modeling and structure prediction with a reduced representation. , 2004, Acta biochimica Polonica.

[35]  S. Harvey,et al.  Packaging double-helical DNA into viral capsids: structures, forces, and energetics. , 2008, Biophysical journal.

[36]  A. Liwo,et al.  A united‐residue force field for off‐lattice protein‐structure simulations. I. Functional forms and parameters of long‐range side‐chain interaction potentials from protein crystal data , 1997 .

[37]  Alexander D. MacKerell,et al.  Improved treatment of the protein backbone in empirical force fields. , 2004, Journal of the American Chemical Society.

[38]  Michael R. Shirts,et al.  Simulation of folding of a small alpha-helical protein in atomistic detail using worldwide-distributed computing. , 2002, Journal of molecular biology.

[39]  K. Kremer,et al.  Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly. , 2005, The Journal of chemical physics.

[40]  Bernd Ensing,et al.  Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations , 2007 .

[41]  Jeffrey Skolnick,et al.  Fast procedure for reconstruction of full‐atom protein models from reduced representations , 2008, J. Comput. Chem..

[42]  Daniel Borgis,et al.  A coarse-grained protein-protein potential derived from an all-atom force field. , 2007, The journal of physical chemistry. B.

[43]  Michael Feig,et al.  MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology. , 2004, Journal of molecular graphics & modelling.