Abstract
The investigation of protein folding and its ramifications in biological contexts is at the heart of molecular biology. Theoretical and computational studies provide a steadily growing contribution to the understanding of factors driving a given polypeptide sequence into the native state. Simplified coarse-grained protein models have proven very useful to gain insights into the general thermodynamic and kinetic features of the folding process. On the other hand, all-atom simulations allow to follow, with microscopic detail, the delicate interplay of the various chemical interactions leading to the formation of the native or intermediate states. In this paper we will discuss different computational strategies employed to tackle the protein folding problem, based on the use of either coarse-grained or all-atom protein descriptions. Finally we will discuss a recent approach that allows to extend the reach of ordinary folding simulations by using a simplified description of protein structures and energy functional in conjunction with all-atom molecular dynamics.
Similar content being viewed by others
References
Anfinsen CB (1973). Science 181:223
Anfinsen C, Scheraga HA (1975). Adv Protein Chem 29:205
Levinthal C (1969). Mossbauer spectroscopy in biological systems. University of Illinois Press, Urbana
Bryngelson JD, Onuchic JN, Socci ND, Wolynes PG (1995). Proteins 21:167
Wolynes PG, Onuchic JN, Thirumalai D (1995). Science 267:1619
Dill KA, Chan HS (1997). Nat Struct Biol 4:10
Dobson CM, Sali A, Karplus M (1998). Angew Chem Int Ed 37:868
Sali A, Shakhnovich E, Karplus M (1994). Nature 369:248
Micheletti C, Banavar JR, Maritan A, Seno F (1999). Phys Rev Lett 82:3372
Mirny LA, Abkevich VI, Shakhnovich EI (1998). Proc Natl Acad Sci USA 95:4976
Hoang TX, Trovato A, Seno F, Banavar JR, Maritan A (2004). Proc Natl Acad Sci USA 101:7960
Branden C, Tooze J (1991). Introduction to protein structure. Garland Publishing, New York
Creighton T (1993). Proteins, structure and molecular properties. 2nd ed. W.H. Freeman and Company, New York
Fersht AR (1999). Structure and mechanism in protein science. V.H. Freeman, New York
Pande VS, Grosberg AY, Tanake T, Rokhsar DS (1998). Curr Opin Struct Biol 8:68
Duan Y, Kollman PA (1998). Science 282:740
Debe DA, Carlson MJ, Goddard WA (1999). Proc Natl Acad Sci USA 96:2596
Makarov DE, Plaxco KW (2003). Prot Sci 12:17
Rohl CA, Strauss CE, Misura KM, Baker D (2004). Methods Enzymol 383:66
Dobson CM (2003). Nature 426:884
Gnanakaran S, Nymeyer H, Portman J, Sanbonmatsu KY, Garcia AE (2003). Curr Opin Struct Biol 13:168
Zhou RH (2003). Proteins 53:148
Ishikuza T, Terada T, Ans K, Shimizu SN (2004). Chem Phys Lett 393:546
Pascheck D, Garcia AE (2004). Phys Rev Lett 93:238105
Dill KA, Bromberg S, Yue K, Fiebig KM, Yee DP, Thomas PD, Chan HS (1995). Prot Sci 4:561
Sali A, Shakhnovich E, Karplus M (1994). Nature 369:248
Kolinski A, Skolnick J (1996). Lattice models of protein folding, dynamics and thermodynamics. Landes, Austin
Pokarowski P, Kolinski A, Skolnick J (2003). Biophys J 84:1518
Park B, Levitt M (1996). Proteins 258:367
Levitt M, Warshel A (1975). Nature 253:694
Warshel A, Levitt M (1976). J Mol Biol 106:421
de Gennes PG (1979). Scaling concepts in polymer physics. Cornell University Press, Ithaca
Sokal AD (1997). Nucl Phys B Suppl 47:172
Chan HS, Dill KA (1991). Annu Rev Biophys Biophys Chem 20:447
Micheletti C, Maritan A, Banavar JR (1999). J Chem Phys 110:9730
Ejtehadi MR, Hamedani N, Shahrezaei V (1999). Phys Rev Lett 82:4723
Li H, Tang C, Wingreen N (1996). Science 273:666
England JL, Shakhnovich EI (2003). Phys Rev Lett 90:218101
Shakhnovich EI, Gutin AM (1993). Protein Eng 6:793
Sun S, Brem R, Chan HS, Dill KA (1995). Protein Eng 8:1205
Seno F, Vendruscolo M, Maritan A, Banavar JR (1996). Phys Rev Lett 77:1901
Morrisey MP, Shakhnovich EI (1996). Fold Des 1:391
Micheletti C, Seno F, Maritan A, Banavar JR (1998). Phys Rev Lett 80:2237
Micheletti C, Seno F, Maritan A, Banavar JR (1998). Proteins 32:80
Tiana G, Broglia RA (2001). J Chem Phys 114:2503
Rossi A, Micheletti C, Seno F, Maritan A (2001). Biophys J 80:480
Mirny L, Shakhnovich EI (2001). Annu Rev Biophys Biomol Struct 30:361
Abkevich VI, Gutin AM, Shakhnovich EI (1994). Biochemistry 22:10026
Tiana G, Broglia RA (2001). J Chem Phys 114:7267
Chan HS, Dill KA (1997). Proteins Struct Funct Genet 8:2
Kolinsky A, Skolnick J (1994). Proteins 18:338
Socci ND, Onuchic JN (1994). J Chem Phys 101:1519
Yue K, Fiebig KM, Thomas PD, Chan HS, Shackhnovich EI, Dill KA (1995). Proc Natl Acad Sci USA 92:325
Gutin AM, Abkevich VI, Shakhnovich EI (1996). Phys Rev Lett 77:5433
Cieplak M, Hoang TX (1998). Phys Rev E 58:3589
Cieplak M, Henkel M, Karbowski J, Banavar JR (1998). Phys Rev Lett 80:3654
Kaya H, Chan HS (2000). Proteins 40:637
Kaya H, Chan HS (2000). Phys Rev Lett 85:4823
Chan HS, Shimizu S, Kaya H (2004). Methods Enzymol 380:350
Miyazawa S, Jernigan RL (1985). Macromolecules 18:543
Casari G, Sippl MJ (1992). J Mol Biol 224:725
Maiorov VN, Crippen GM (1992). J Mol Biol 227:876
Kolinsky A, Godzik A, Skolnick J (1993). J Chem Phys 98:7420
Maiorov VN, Crippen GM (1994). Proteins 20:173
Sippl MJ (1995). Curr Opin Struct Biol 5:229
Thomas PD, Dill KA (1996). Proc Natl Acad Sci USA 93:11628
Thomas PD, Dill KA (1996). J Mol Biol 257:457
Vendruscolo M, Domany E (1999). J Chem Phys 109:11101
van Mourik J, Clementi C, Maritan A, Seno F, Banavar JR (1999). J Chem Phys 110:10123
Micheletti C, Seno F, Banavar JR, Maritan A (2001). Proteins 42:422
Scala A, Dokholyan NV, Buldyrev SV, Stanley HE (2001). Phys Rev E 63:032901
Khatun J, Khare SD, Dokholyan NV (2004). J Mol Biol 336:1223
Samudrala R, Huang ES, Koehl P, Levitt M (2000). Protein Eng 13:453
Kolinski A (2004). Acta Biochim Pol 51:349
Liwo A, Khalili M, Scheraga HA (2005). Proc Natl Acad Sci USA 102:2362
Pillardy J, Czaplewsky C, Liwo A, Wedemeyer WJ, Ripoll DR, Arlukowics P, Oldziej S, Arnautova YA, Scheraga HA (2001). J Phys Chem B 105:7299
Irbäck A (2003). J Phys Condens Matter S1797–S1807
Favrin G, Irbäck A, Sjunnesson F (2001). J Chem Phys 114:8154
Irbäck A, Potthast F (1995). J Chem Phys 103:10298
van Gunsteren WF, Burgi R, Peter C, Daura X (2001). Angew Chem Int Ed 40:352
Daura X, Jaun B, Seebach D, van Gunsteren WF, Mark AE (1998). J Mol Biol 280:925
Daura X, Antes I, van Gunsteren WF, Thiel W, Mark AE (1999). Proteins Struct Funct Genet 36:542
Daura X, Gademann K, Jaun B, Seebach D, van Gunsteren WF, Mark AE (1999). Angew Chem Intl Ed 38:236
Daura X, van Gunsteren WF, Mark AE (1999). Proteins 34:269
Shortle D, Ackerman MS (2001). Science 293:487
Colombo G, De Mori GMS, Roccatano D (2003). Prot Sci 12:538
Colombo G, Roccatano D, Mark AE (2002). Proteins Struct Funct Genet 46:380
Shirts M, Pande VS (2000). Science 290(5498):1903
Pande VS, Baker I, Chapman J, Elmer SP, Khaliq S, Larson SM, Rhee YM, Shirts MR, Snow CD, Sorin EJ, Zagrovic B (2003). Biopolymers 68:91
Fersht AR (2002). Proc Natl Acad Sci USA 99(22):14122
Zagrovic B, Snow CD, Khaliq S, Shirts MR, Pande VS (2002). J Mol Biol 323:153
Kohn JE, Millett IS, Jacob J, Zagrovic B, Dillon TM, Cingel N, Dothager RS, Seifert S, Thiyagarajan P, Sosnick TR, Hasan MZ, Pande VS, Ruczinski I, Doniach S, Plaxco KW (2004). Proc Nat1 Acad Sci USA 101:12491
Fitzkee NC, Rose GD (2004). Proc Nat1 Acad Sci USA 101:12497
Fitzkee NC, Fleming PJ, Gong H, Panasik N Jr, Street TO, Rose GD (2005). Trends Biochem Sci 30:73
De Mori GMS, Colombo G, Micheletti C (2005). Proteins Struct Funct Bioinform 58:459
De Mori GMS, Micheletti C, Colombo G (2004). J Phys Chem B 108:12267
Min-yi Shen KFF (2002). Proteins Struct Funct Genet 49:439
Sullivan DC, Kuntz ID (2002). J Phys Chem 106:3255
Hansmann UHE (2002). Int J Quantum Chem 90:1515
Berrera M, Molinari H, Fogolari F (2004). BMC Bioinformatics 4:8
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Colombo, G., Micheletti, C. Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics. Theor Chem Acc 116, 75–86 (2006). https://doi.org/10.1007/s00214-005-0026-8
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00214-005-0026-8