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Volumn 15, Issue 12, 2009, Pages 2278-2287

Free energy calculation of modified base-pair formation in explicit solvent: A predictive model

Author keywords

Base pairs in water; Modified nucleosides; Refined molecular dynamics simulation; Wobble recognition

Indexed keywords

5 OXYACETIC ACID URIDINE; ADENOSINE; CYTIDINE; GUANOSINE; RIBONUCLEOTIDE; SOLVENT; UNCLASSIFIED DRUG; URIDINE; URIDINE DERIVATIVE; WATER;

EID: 73249122481     PISSN: 13558382     EISSN: 14699001     Source Type: Journal    
DOI: 10.1261/rna.1734309     Document Type: Article
Times cited : (47)

References (60)
  • 2
    • 0026343194 scopus 로고
    • Wobble position modified nucleosides evolved to select transfer RNA codon recognition: A modified-wobble hypothesis
    • Agris PF. 1991. Wobble position modified nucleosides evolved to select transfer RNA codon recognition: A modified-wobble hypothesis. Biochimie 73: 1345-1349.
    • (1991) Biochimie , vol.73 , pp. 1345-1349
    • Agris, P.F.1
  • 4
    • 1242309517 scopus 로고    scopus 로고
    • Decoding the genome: A modified view
    • Agris PF. 2004. Decoding the genome: A modified view. Nucleic Acids Res 32: 223-238.
    • (2004) Nucleic Acids Res , vol.32 , pp. 223-238
    • Agris, P.F.1
  • 5
    • 33846269602 scopus 로고    scopus 로고
    • tRNA's wobble decoding of the genome: Forty years of modification
    • Agris PF, Vendeix FA, Graham WD. 2007. tRNA's wobble decoding of the genome: Forty years of modification. J Mol Biol 366: 1-13.
    • (2007) J Mol Biol , vol.366 , pp. 1-13
    • Agris, P.F.1    Vendeix, F.A.2    Graham, W.D.3
  • 6
    • 0000435148 scopus 로고    scopus 로고
    • Energetics of base pairs in B-DNA in solution: An appraisal of potential functions and dielectric treatments
    • Arora N, Jayaram B. 1998. Energetics of base pairs in B-DNA in solution: An appraisal of potential functions and dielectric treatments. J Phys Chem B 102: 6139-6144.
    • (1998) J Phys Chem B , vol.102 , pp. 6139-6144
    • Arora, N.1    Jayaram, B.2
  • 8
    • 0032054952 scopus 로고    scopus 로고
    • Simulations of the molecular dynamics of nucleic acids
    • Auffinger P, Westhof E. 1998. Simulations of the molecular dynamics of nucleic acids. Curr Opin Struct Biol 8: 227-236.
    • (1998) Curr Opin Struct Biol , vol.8 , pp. 227-236
    • Auffinger, P.1    Westhof, E.2
  • 11
    • 16544374898 scopus 로고    scopus 로고
    • Wobble during decoding: More than thirdposition promiscuity
    • Cochella L, Green R. 2004. Wobble during decoding: More than thirdposition promiscuity. Nat Struct Mol Biol 11: 1160-1162.
    • (2004) Nat Struct Mol Biol , vol.11 , pp. 1160-1162
    • Cochella, L.1    Green, R.2
  • 12
    • 0013936167 scopus 로고
    • Codon-anticodon pairing: The wobble hypothesis
    • Crick FH. 1966. Codon-anticodon pairing: The wobble hypothesis. J Mol Biol 19: 548-555.
    • (1966) J Mol Biol , vol.19 , pp. 548-555
    • Crick, F.H.1
  • 14
    • 0037473575 scopus 로고    scopus 로고
    • Nucleic acid base-pair dynamics: The impact of sequence and structure using free-energy calculations
    • Giudice E, Lavery R. 2003. Nucleic acid base-pair dynamics: The impact of sequence and structure using free-energy calculations. J Am Chem Soc 125: 4998-4999.
    • (2003) J Am Chem Soc , vol.125 , pp. 4998-4999
    • Giudice, E.1    Lavery, R.2
  • 15
    • 0037335588 scopus 로고    scopus 로고
    • Base-pair opening within B-DNA: Free energy pathways for GC and AT pairs from umbrella sampling simulations
    • Giudice E, Varnai P, Lavery R. 2003. Base-pair opening within B-DNA: Free energy pathways for GC and AT pairs from umbrella sampling simulations. Nucleic Acids Res 31: 1434-1443.
    • (2003) Nucleic Acids Res , vol.31 , pp. 1434-1443
    • Giudice, E.1    Varnai, P.2    Lavery, R.3
  • 18
    • 0030839446 scopus 로고    scopus 로고
    • Synthesis and studies on the effect of 2-thiouridine and 4-thiouridine on sugar conformation and RNA duplex stability
    • Kumar RK, Davis DR. 1997. Synthesis and studies on the effect of 2-thiouridine and 4-thiouridine on sugar conformation and RNA duplex stability. Nucleic Acids Res 25: 1272-1280.
    • (1997) Nucleic Acids Res , vol.25 , pp. 1272-1280
    • Kumar, R.K.1    Davis, D.R.2
  • 19
    • 84986519238 scopus 로고
    • The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
    • Kumar S, Bouzida D, Swendsen RH, Kollman PA, Rosenberg JM. 1992. The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method. J Comput Chem 13: 1011-1021.
    • (1992) J Comput Chem , vol.13 , pp. 1011-1021
    • Kumar, S.1    Bouzida, D.2    Swendsen, R.H.3    Kollman, P.A.4    Rosenberg, J.M.5
  • 20
    • 84986497803 scopus 로고
    • Multidimensional free-energy calculations using the weighted histogram analysis method
    • Kumar S, Rosenberg JM, Bouzida D, Swendsen RH, Kollman PA. 1995. Multidimensional free-energy calculations using the weighted histogram analysis method. J Comput Chem 16: 1339-1350.
    • (1995) J Comput Chem , vol.16 , pp. 1339-1350
    • Kumar, S.1    Rosenberg, J.M.2    Bouzida, D.3    Swendsen, R.H.4    Kollman, P.A.5
  • 21
    • 27744567535 scopus 로고    scopus 로고
    • Predicting candidate genomic sequences that correspond to synthetic functional RNA motifs
    • Laserson U, Gan HH, Schlick T. 2005. Predicting candidate genomic sequences that correspond to synthetic functional RNA motifs. Nucleic Acids Res 33: 6057-6069.
    • (2005) Nucleic Acids Res , vol.33 , pp. 6057-6069
    • Laserson, U.1    Gan, H.H.2    Schlick, T.3
  • 22
    • 45749090511 scopus 로고    scopus 로고
    • Degeneracy of the genetic code and stability of the base pair at the second position of the anticodon
    • Lehmann J, Libchaber A. 2008. Degeneracy of the genetic code and stability of the base pair at the second position of the anticodon. RNA 14: 1264-1269.
    • (2008) RNA , vol.14 , pp. 1264-1269
    • Lehmann, J.1    Libchaber, A.2
  • 23
    • 0035010211 scopus 로고    scopus 로고
    • Geometric nomenclature and classification of RNA base pairs
    • Leontis NB, Westhof E. 2001. Geometric nomenclature and classification of RNA base pairs. RNA 7: 499-512.
    • (2001) RNA , vol.7 , pp. 499-512
    • Leontis, N.B.1    Westhof, E.2
  • 24
    • 0037102491 scopus 로고    scopus 로고
    • The non-Watson-Crick base pairs and their associated isostericity matrices
    • Leontis NB, Stombaugh J, Westhof E. 2002. The non-Watson-Crick base pairs and their associated isostericity matrices. Nucleic Acids Res 30: 3497-3531.
    • (2002) Nucleic Acids Res , vol.30 , pp. 3497-3531
    • Leontis, N.B.1    Stombaugh, J.2    Westhof, E.3
  • 25
    • 0000020246 scopus 로고    scopus 로고
    • A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
    • Mahoney MW, Jorgensen WL. 2000. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. J Chem Phys 112: 8910-8922.
    • (2000) J Chem Phys , vol.112 , pp. 8910-8922
    • Mahoney, M.W.1    Jorgensen, W.L.2
  • 26
    • 33645100816 scopus 로고    scopus 로고
    • Nudged elastic band calculation of minimal energy paths for the conformational change of a GG noncanonical pair
    • Mathews DH, Case DA. 2006. Nudged elastic band calculation of minimal energy paths for the conformational change of a GG noncanonical pair. J Mol Biol 357: 1683-1693.
    • (2006) J Mol Biol , vol.357 , pp. 1683-1693
    • Mathews, D.H.1    Case, D.A.2
  • 28
    • 33847318371 scopus 로고    scopus 로고
    • Molecular dynamics simulations of RNA: An in silico single molecule approach
    • McDowell SE, Spackova N, Sponer J, Walter NG. 2007. Molecular dynamics simulations of RNA: An in silico single molecule approach. Biopolymers 85: 169-184.
    • (2007) Biopolymers , vol.85 , pp. 169-184
    • McDowell, S.E.1    Spackova, N.2    Sponer, J.3    Walter, N.G.4
  • 29
    • 16544374004 scopus 로고    scopus 로고
    • Structure of a purine-purine wobble base pair in the decoding center of the ribosome
    • Murphy FV, Ramakrishnan V. 2004. Structure of a purine-purine wobble base pair in the decoding center of the ribosome. Nat Struct Mol Biol 11: 1251-1252.
    • (2004) Nat Struct Mol Biol , vol.11 , pp. 1251-1252
    • Murphy, F.V.1    Ramakrishnan, V.2
  • 31
    • 0033971758 scopus 로고    scopus 로고
    • Database of noncanonical base pairs found in known RNA structures
    • Nagaswamy U, Voss N, Zhang Z, Fox GE. 2000. Database of noncanonical base pairs found in known RNA structures. Nucleic Acids Res 28: 375-376.
    • (2000) Nucleic Acids Res , vol.28 , pp. 375-376
    • Nagaswamy, U.1    Voss, N.2    Zhang, Z.3    Fox, G.E.4
  • 35
    • 0001060458 scopus 로고
    • A Monte Carlo method for obtaining the interionic potential of mean force in ionic solution
    • Patey GN, Valleau JP. 1975. A Monte Carlo method for obtaining the interionic potential of mean force in ionic solution. J Chem Phys 63: 2334-2339.
    • (1975) J Chem Phys , vol.63 , pp. 2334-2339
    • Patey, G.N.1    Valleau, J.P.2
  • 36
    • 42449095007 scopus 로고    scopus 로고
    • Toward a molecular dynamics consensus view of B-DNA flexibility
    • Perez A, Lankas F, Luque FJ, Orozco M. 2008.Toward a molecular dynamics consensus view of B-DNA flexibility. Nucleic Acids Res 36: 2379-2394.
    • (2008) Nucleic Acids Res , vol.36 , pp. 2379-2394
    • Perez, A.1    Lankas, F.2    Luque, F.J.3    Orozco, M.4
  • 38
    • 33748628543 scopus 로고    scopus 로고
    • Trapped water molecules are essential to structural dynamics and function of a ribozyme
    • Rhodes MM, Reblova K, Sponer J, Walter NG. 2006. Trapped water molecules are essential to structural dynamics and function of a ribozyme. Proc Natl Acad Sci 103: 13380-13385.
    • (2006) Proc Natl Acad Sci , vol.103 , pp. 13380-13385
    • Rhodes, M.M.1    Reblova, K.2    Sponer, J.3    Walter, N.G.4
  • 39
    • 0029633155 scopus 로고
    • The calculation of the potential of mean force using computer simulations
    • Roux B. 1995. The calculation of the potential of mean force using computer simulations. Comput Phys Commun 91: 275-282.
    • (1995) Comput Phys Commun , vol.91 , pp. 275-282
    • Roux, B.1
  • 43
    • 0037453255 scopus 로고    scopus 로고
    • Understanding discrimination by the ribosome: Stability testing and groove measurement of codon-anticodon pairs
    • Sanbonmatsu KY, Joseph S. 2003. Understanding discrimination by the ribosome: Stability testing and groove measurement of codon-anticodon pairs. J Mol Biol 328: 33-47.
    • (2003) J Mol Biol , vol.328 , pp. 33-47
    • Sanbonmatsu, K.Y.1    Joseph, S.2
  • 44
    • 0032539693 scopus 로고    scopus 로고
    • A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics
    • SantaLucia J Jr. 1998. A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics. Proc Natl Acad Sci 95: 1460-1465.
    • (1998) Proc Natl Acad Sci , vol.95 , pp. 1460-1465
    • SantaLucia Jr., J.1
  • 45
    • 34447507937 scopus 로고    scopus 로고
    • Effect of base modifications on structure, thermodynamic stability, and gene silencing activity of short interfering RNA
    • Sipa K, Sochacka E, Kazmierczak-Baranska J, Maszewska M, Janicka M, Nowak G, Nawrot B. 2007. Effect of base modifications on structure, thermodynamic stability, and gene silencing activity of short interfering RNA. RNA 13: 1301-1316.
    • (2007) RNA , vol.13 , pp. 1301-1316
    • Sipa, K.1    Sochacka, E.2    Kazmierczak-Baranska, J.3    Maszewska, M.4    Janicka, M.5    Nowak, G.6    Nawrot, B.7
  • 47
    • 13444288185 scopus 로고    scopus 로고
    • Compilation of tRNA sequences and sequences of tRNA genes
    • Sprinzl M, Vassilenko KS. 2005. Compilation of tRNA sequences and sequences of tRNA genes. Nucleic Acids Res 33: D139-D140.
    • (2005) Nucleic Acids Res , vol.33
    • Sprinzl, M.1    Vassilenko, K.S.2
  • 48
    • 0032753202 scopus 로고    scopus 로고
    • Free energy calculations of Watson-Crick base-pairing in aqueous solution
    • Stofer E, Chipot C, Lavery R. 1999. Free energy calculations of Watson-Crick base-pairing in aqueous solution. J Am Chem Soc 121: 9503-9508.
    • (1999) J Am Chem Soc , vol.121 , pp. 9503-9508
    • Stofer, E.1    Chipot, C.2    Lavery, R.3
  • 49
    • 0037187796 scopus 로고    scopus 로고
    • Hydrogen and hydration of DNA and RNA oligonucleotides
    • Sundaralingam M, Pan B. 2002. Hydrogen and hydration of DNA and RNA oligonucleotides. Biophys Chem 95: 273-282.
    • (2002) Biophys Chem , vol.95 , pp. 273-282
    • Sundaralingam, M.1    Pan, B.2
  • 51
    • 44149110125 scopus 로고    scopus 로고
    • Analysis of genomic tRNA sets from Bacteria, Archaea, and Eukarya points to anticodon-codon hydrogen bonds as a major determinant of tRNA compositional variations
    • Targanski I, Cherkasova V. 2008. Analysis of genomic tRNA sets from Bacteria, Archaea, and Eukarya points to anticodon-codon hydrogen bonds as a major determinant of tRNA compositional variations. RNA 14: 1095-1109.
    • (2008) RNA , vol.14 , pp. 1095-1109
    • Targanski, I.1    Cherkasova, V.2
  • 52
    • 0033554848 scopus 로고    scopus 로고
    • Thermodynamics of RNA-RNA duplexes with 2- or 4-thiouridines: Implications for antisense design and targeting a group I intron
    • Testa SM, Disney MD, Turner DH, Kierzek R. 1999. Thermodynamics of RNA-RNA duplexes with 2- or 4-thiouridines: Implications for antisense design and targeting a group I intron. Biochemistry 38: 16655-16662.
    • (1999) Biochemistry , vol.38 , pp. 16655-16662
    • Testa, S.M.1    Disney, M.D.2    Turner, D.H.3    Kierzek, R.4
  • 53
    • 16444385400 scopus 로고
    • Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the subcritical Lennard-Jones fluid
    • Torrie GM, Valleau JP. 1974. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the subcritical Lennard-Jones fluid. Chem Phys Lett 28: 578-581.
    • (1974) Chem Phys Lett , vol.28 , pp. 578-581
    • Torrie, G.M.1    Valleau, J.P.2
  • 54
    • 36849102835 scopus 로고
    • Monte Carlo estimation of the free energy by multistage sampling
    • Valleau JP, Card DN. 1972. Monte Carlo estimation of the free energy by multistage sampling. J Chem Phys 57: 5457-5462.
    • (1972) J Chem Phys , vol.57 , pp. 5457-5462
    • Valleau, J.P.1    Card, D.N.2
  • 55
    • 7744233282 scopus 로고    scopus 로고
    • Opening mechanism of G•T/U pairs in DNA and RNA duplexes: A combined study of imino proton exchange and molecular dynamics simulation
    • Varnai P, Canalia M, Leroy JL. 2004. Opening mechanism of G•T/U pairs in DNA and RNA duplexes: A combined study of imino proton exchange and molecular dynamics simulation. J Am Chem Soc 126: 14659-14667.
    • (2004) J Am Chem Soc , vol.126 , pp. 14659-14667
    • Varnai, P.1    Canalia, M.2    Leroy, J.L.3
  • 57
    • 28544447850 scopus 로고    scopus 로고
    • Nearest-neighbor thermodynamics of deoxyinosine pairs in DNA duplexes
    • Watkins NE Jr, SantaLucia J Jr. 2005. Nearest-neighbor thermodynamics of deoxyinosine pairs in DNA duplexes. Nucleic Acids Res 33: 6258-6267.
    • (2005) Nucleic Acids Res , vol.33 , pp. 6258-6267
    • Watkins Jr, N.E.1    SantaLucia Jr., J.2
  • 59
    • 58149204071 scopus 로고    scopus 로고
    • BPS: A database of RNA base-pair structures
    • Xin Y, Olson WK. 2009. BPS: A database of RNA base-pair structures. Nucleic Acids Res 37: D83-D88.
    • (2009) Nucleic Acids Res , vol.37
    • Xin, Y.1    Olson, W.K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.