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Volumn 37, Issue 3, 2012, Pages 379-397

The ABCs of molecular dynamics simulations on B-DNA, circa 2012

Author keywords

ABC; DNA; Molecular dynamics; Sequence effects; Tetranucleotide steps

Indexed keywords

DNA B; ION; NUCLEOTIDE; SOLVENT; WATER;

EID: 84864345337     PISSN: 02505991     EISSN: 09737138     Source Type: Journal    
DOI: 10.1007/s12038-012-9222-6     Document Type: Conference Paper
Times cited : (54)

References (103)
  • 1
    • 0344796204 scopus 로고
    • Ion-water interaction potentials derived from free energy perturbation simulations
    • Aqvist J 1990 Ion-water interaction potentials derived from free energy perturbation simulations. J. Phys. Chem. 94 8021-8024
    • (1990) J. Phys. Chem. , vol.94 , pp. 8021-8024
    • Aqvist, J.1
  • 2
    • 0000946971 scopus 로고
    • Atomic coordinates and molecular conformations for DNA-DNA, RNARNA, and DNA-RNAHelices;
    • (ed) G Fasman (Cleveland: CRC Press)
    • Arnott S, Campbell-Smith PJ and Chandrasekaran R 1976 Atomic coordinates and molecular conformations for DNA-DNA, RNARNA, and DNA-RNAHelices; in CRC Handbook of biochemistry and molecular biology (ed) G Fasman (Cleveland: CRC Press) pp 411-422
    • (1976) CRC Handbook of Biochemistry and Molecular Biology , pp. 411-422
    • Arnott, S.1    Campbell-Smith, P.J.2    Chandrasekaran, R.3
  • 3
    • 0037231708 scopus 로고    scopus 로고
    • Assessment of the molecular dynamics structure of DNA in solution based on calculated and observed NMR NOESY volumes and dihedral angles from scalar coupling constants
    • Arthanari H, McConnell KJ, Beger R, Young MA, Beveridge DL and Bolton PH 2003 Assessment of the molecular dynamics structure of DNA in solution based on calculated and observed NMR NOESY volumes and dihedral angles from scalar coupling constants. Biopolymers 68 3-15
    • (2003) Biopolymers , vol.68 , pp. 3-15
    • Arthanari, H.1    McConnell, K.J.2    Beger, R.3    Young, M.A.4    Beveridge, D.L.5    Bolton, P.H.6
  • 7
    • 10044257912 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the 136 unique tetranucleotide sequences of DNA oligonucleotides. I. Research design and results on d(CpG) steps
    • Beveridge DL, Barreiro G, Byun KS, Case DA, Cheatham TE III, Dixit SB, Giudice E, Lankas F, et al. 2004 Molecular dynamics simulations of the 136 unique tetranucleotide sequences of DNA oligonucleotides. I. Research design and results on d(CpG) steps. Biophys. J. 87 3799-3813
    • (2004) Biophys. J. , vol.87 , pp. 3799-3813
    • Beveridge, D.L.1    Barreiro, G.2    Byun, K.S.3    Case, D.A.4    Cheatham III, T.E.5    Dixit, S.B.6    Giudice, E.7    Lankas, F.8
  • 8
    • 79959930132 scopus 로고    scopus 로고
    • CURVES+ web server for analyzing and visualizing the helical, backbone and groove parameters of nucleic acid structures
    • Blanchet C, Pasi M, Zakrzewska K and Lavery R 2011 CURVES+ web server for analyzing and visualizing the helical, backbone and groove parameters of nucleic acid structures. Nucleic Acids Res. 39 W68-73
    • (2011) Nucleic Acids Res. , vol.39
    • Blanchet, C.1    Pasi, M.2    Zakrzewska, K.3    Lavery, R.4
  • 9
    • 0020385863 scopus 로고
    • Mechanics of sequence-dependent stacking of bases in B-DNA
    • Calladine CR 1982 Mechanics of sequence-dependent stacking of bases in B-DNA. J. Mol. Biol. 161 343-352
    • (1982) J. Mol. Biol. , vol.161 , pp. 343-352
    • Calladine, C.R.1
  • 13
    • 0029941154 scopus 로고    scopus 로고
    • Observation of the A-DNA to B-DNA transition during unrestrained molecular dynamics in aqueous solution
    • Cheatham TE III and Kollman PA 1996 Observation of the A-DNA to B-DNA transition during unrestrained molecular dynamics in aqueous solution. J. Mol. Biol. 259 434-444
    • (1996) J. Mol. Biol. , vol.259 , pp. 434-444
    • Cheatham III, T.E.1    Kollman, P.A.2
  • 14
    • 0030953141 scopus 로고    scopus 로고
    • Molecular dynamics simulations highlight the structural differences among DNA:DNA, RNA:RNA and DNA:RNA Hybrid Duplexes
    • Cheatham TE III and Kollman PA 1997 Molecular dynamics simulations highlight the structural differences among DNA:DNA, RNA:RNA and DNA:RNA Hybrid Duplexes. J. Am. Chem. Soc. 119 4805-4825
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 4805-4825
    • Cheatham III, T.E.1    Kollman, P.A.2
  • 15
    • 0031572854 scopus 로고    scopus 로고
    • Insight into the stabilization of A-DNA by specific ion association: Spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt( III)
    • Cheatham TE III and Kollman PA 1997 Insight into the stabilization of A-DNA by specific ion association: spontaneous B-DNA to A-DNA transitions observed in molecular dynamics simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt( III). Structure 5 1297-1311
    • (1997) Structure , vol.5 , pp. 1297-1311
    • Cheatham III, T.E.1    Kollman, P.A.2
  • 18
    • 14244271476 scopus 로고    scopus 로고
    • Molecular dynamics simulation of nucleic acids: Successes, limitations, and promise
    • Cheatham TE III and Young MA 2001 Molecular dynamics simulation of nucleic acids: Successes, limitations, and promise. Biopolymers 56 232-256
    • (2001) Biopolymers , vol.56 , pp. 232-256
    • Cheatham III, T.E.1    Ma, Y.2
  • 19
    • 0029170114 scopus 로고
    • Molecular dynamics simulations on solvated biomolecular systems: The particle mesh Ewald Method leads to stable trajectories of DNA, RNA, and proteins
    • Cheatham TE III, Miller JL, Fox T, Darden TA and Kollman PA 1995 Molecular dynamics simulations on solvated biomolecular systems: the particle mesh Ewald Method leads to stable trajectories of DNA, RNA, and proteins. J. Am. Chem. Soc. 117 4193-4194
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 4193-4194
    • Cheatham III, T.E.1    Miller, J.L.2    Fox, T.3    Darden, T.A.4    Kollman, P.A.5
  • 20
    • 0032922174 scopus 로고    scopus 로고
    • A modified version of the force field with improved sugar pucker phases and helical repeat
    • Cheatham TE III, Cieplak P and Kollman PA 1999 A modified version of the Cornell et al. force field with improved sugar pucker phases and helical repeat. J. Biomol. Struct. Dyn. 16 845-862
    • (1999) J. Biomol. Struct. Dyn. , vol.16 , pp. 845-862
    • Cheatham III, T.E.1    Cieplak, P.2    Kollman, P.A.3
  • 22
    • 0013936167 scopus 로고
    • Codon-anticodon pairing: The wobble hypothesis
    • Crick F 1966 Codon-anticodon pairing: the wobble hypothesis. J. Mol. Biol. 19: 548-555
    • (1966) J. Mol. Biol. , vol.19 , pp. 548-555
    • Crick, F.1
  • 23
    • 0029636784 scopus 로고
    • Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-Crown-6 ether: A molecular dynamics study
    • Dang LX 1995 Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-Crown-6 ether: A molecular dynamics study. J. Am. Chem. Soc.117 6954-6960
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 6954-6960
    • Dang, L.X.1
  • 24
    • 78651240463 scopus 로고    scopus 로고
    • A coarsegrained model of DNA with explicit solvation by water and ions
    • DeMille RC, Cheatham TE III and Molinero V 2011 A coarsegrained model of DNA with explicit solvation by water and ions. J. Phys. Chem. B 115 132-142
    • (2011) J. Phys. Chem. B , vol.115 , pp. 132-142
    • Demille, R.C.1    Cheatham III, T.E.2    Molinero, V.3
  • 25
    • 0001972983 scopus 로고
    • The DNA helix and how it is read
    • Dickerson RE 1983 The DNA helix and how it is read. Sci. Am. 249 94-111
    • (1983) Sci. Am. , vol.249 , pp. 94-111
    • Dickerson, R.E.1
  • 26
    • 33645811515 scopus 로고    scopus 로고
    • Structural bioinformatics of DNA: A web-based tool for the analysis of molecular dynamics results and structure prediction
    • Dixit SB and Beveridge DL 2006 Structural bioinformatics of DNA: a web-based tool for the analysis of molecular dynamics results and structure prediction. Bioinformatics 22 1007-1009
    • (2006) Bioinformatics , vol.22 , pp. 1007-1009
    • Dixit, S.B.1    Beveridge, D.L.2
  • 27
    • 28444490422 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the 136 unique tetranucleotide sequences of DNA oligonucleotides II: Sequence context effects on the dynamical structures of the 10 unique dinucleotide steps
    • Dixit SB, Beveridge DL, Case DA, Cheatham III TE, Giudice E, Lankas F, Lavery R, Maddocks JH, et al. 2005 Molecular dynamics simulations of the 136 unique tetranucleotide sequences of DNA oligonucleotides II: Sequence context effects on the dynamical structures of the 10 unique dinucleotide steps. Biophys. J. 89 3721-3740
    • (2005) Biophys. J. , vol.89 , pp. 3721-3740
    • Dixit, S.B.1    Beveridge, D.L.2    Case, D.A.3    Cheatham III, T.E.4    Giudice, E.5    Lankas, F.6    Lavery, R.7    Maddocks, J.H.8
  • 28
    • 84864375687 scopus 로고    scopus 로고
    • Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations
    • Dixit SB, Mezei M and Beveridge DL 2012 Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations. J. Biosci. 37 399-421
    • (2012) J. Biosci. , vol.37 , pp. 399-421
    • Dixit, S.B.1    Mezei, M.2    Beveridge, D.L.3
  • 29
    • 0029126044 scopus 로고
    • The assessment of the geometry of dinucleotide steps in double-helical DNA. A new local calculation scheme
    • El Hassan MA and Calladine CR 1995 The assessment of the geometry of dinucleotide steps in double-helical DNA. A new local calculation scheme. J. Mol. Biol. 251 648-664
    • (1995) J. Mol. Biol. , vol.251 , pp. 648-664
    • El Hassan, M.A.1    Calladine, C.R.2
  • 30
    • 3142518260 scopus 로고    scopus 로고
    • Conformational characteristics of DNA: Empirical classifications and a hypothesis for the conformational behaviour of dinucleotide steps
    • El HassanMAand Calladine CR 1997 Conformational characteristics of DNA: Empirical classifications and a hypothesis for the conformational behaviour of dinucleotide steps. Philos. Transac. R. Soc. London Ser. A - Math. Phys. Eng. Sci. 355 43-100
    • (1997) Philos. Transac. R. Soc. London Ser. A - Math. Phys. Eng. Sci. , vol.355 , pp. 43-100
    • El Hassanmaand Calladine, C.R.1
  • 32
    • 33644819291 scopus 로고    scopus 로고
    • Prediction of atomic structure from sequence for double helical DNA oligomers
    • Farwer J, Packer MJ and Hunter CA 2006 Prediction of atomic structure from sequence for double helical DNA oligomers. Biopolymers 81 51-61
    • (2006) Biopolymers , vol.81 , pp. 51-61
    • Farwer, J.1    Packer, M.J.2    Hunter, C.A.3
  • 33
    • 0000857592 scopus 로고
    • The structure of sodium thymonucleate fibers I. The influence of water content
    • Franklin RE and Gosling RG 1953 The structure of sodium thymonucleate fibers I. The influence of water content. Acta Cryst. 6 673-677
    • (1953) Acta Cryst. , vol.6 , pp. 673-677
    • Franklin, R.E.1    Gosling, R.G.2
  • 34
    • 35548987996 scopus 로고    scopus 로고
    • Sequence dependent DNA deformability studied using molecular dynamics simulations
    • Fujii S, Kono H, Takenaka S, Go N and Sarai A 2007 Sequence dependent DNA deformability studied using molecular dynamics simulations. Nucleic Acids Res. 35 6063-6074
    • (2007) Nucleic Acids Res. , vol.35 , pp. 6063-6074
    • Fujii, S.1    Kono, H.2    Takenaka, S.3    Go, N.4    Sarai, A.5
  • 35
    • 0036286321 scopus 로고    scopus 로고
    • Simulations of nucleic acids and their complexes
    • Giudice E and Lavery R 2002 Simulations of nucleic acids and their complexes. Acc. Chem. Res. 35 350-357
    • (2002) Acc. Chem. Res. , vol.35 , pp. 350-357
    • Giudice, E.1    Lavery, R.2
  • 36
    • 0035595722 scopus 로고    scopus 로고
    • Extracting parameters for basepair level models of DNA from molecular dynamics simulations
    • Gonzalez O and Maddocks JH 2001 Extracting parameters for basepair level models of DNA from molecular dynamics simulations. Theor. Chem. Acc. 106 76-82
    • (2001) Theor. Chem. Acc. , vol.106 , pp. 76-82
    • Gonzalez, O.1    Maddocks, J.H.2
  • 37
    • 0034802485 scopus 로고    scopus 로고
    • Influence of the dynamic positions of cations on the structure of the DNA minor groove: Sequence-dependent effects
    • Hamelberg D, Williams LD and Wilson WD 2001 Influence of the dynamic positions of cations on the structure of the DNA minor groove: sequence-dependent effects J. Am. Chem. Soc. 123 7745-7755
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 7745-7755
    • Hamelberg, D.1    Williams, L.D.2    Wilson, W.D.3
  • 38
    • 0001430231 scopus 로고    scopus 로고
    • The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition
    • Harvey SC, Tan RK-Z and Cheatham TE III 1998 The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition. J. Comput. Chem. 19 726-740
    • (1998) J. Comput. Chem. , vol.19 , pp. 726-740
    • Harvey, S.C.1    Tan, R.K.-Z.2    Cheatham III, T.E.3
  • 39
    • 33646922285 scopus 로고    scopus 로고
    • A statistical thermodynamic model of the protein ensemble
    • Hilser VJ, Garcia-Moreno EB, et al. 2006 A statistical thermodynamic model of the protein ensemble. Chem. Rev. 106 1545-1558
    • (2006) Chem. Rev. , vol.106 , pp. 1545-1558
    • Hilser, V.J.1    Garcia-Moreno, E.B.2
  • 40
    • 70349956450 scopus 로고    scopus 로고
    • Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters
    • Joung IS and Cheatham TE III 2009 Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters. J. Phys. Chem. B 113 13279-13290
    • (2009) J. Phys. Chem. B , vol.113 , pp. 13279-13290
    • Joung, I.S.1    Cheatham III, T.E.2
  • 41
    • 46749090444 scopus 로고    scopus 로고
    • Spectroscopic and molecular dynamics evidence for a sequential mechanism for the A-to-B transition in DNA
    • Knee KM, Dixit SB, Aitken CE, Ponomarev S, Beveridge DL and Mukerji I 2008 Spectroscopic and molecular dynamics evidence for a sequential mechanism for the A-to-B transition in DNA. Biophys. J. 95 257-272
    • (2008) Biophys. J. , vol.95 , pp. 257-272
    • Knee, K.M.1    Dixit, S.B.2    Aitken, C.E.3    Ponomarev, S.4    Beveridge, D.L.5    Mukerji, I.6
  • 44
    • 0242290881 scopus 로고    scopus 로고
    • DNA base pair step deformability inferred from molecular dynamics simulations
    • Lankas F, Sponer J, Langowski J and Cheatham TE III 2003 DNA base pair step deformability inferred from molecular dynamics simulations. Biophys. J. 85 2872-2883
    • (2003) Biophys. J. , vol.85 , pp. 2872-2883
    • Lankas, F.1    Sponer, J.2    Langowski, J.3    Cheatham III, T.E.4
  • 46
    • 33749259954 scopus 로고    scopus 로고
    • Kinking occurs during molecular dynamics simulations of small DNA minicircles
    • Lankas F, Lavery R and Maddocks JH 2006 Kinking occurs during molecular dynamics simulations of small DNA minicircles. Structure 14 1527-1534
    • (2006) Structure , vol.14 , pp. 1527-1534
    • Lankas, F.1    Lavery, R.2    Maddocks, J.H.3
  • 47
  • 51
    • 70450248170 scopus 로고    scopus 로고
    • A systematic molecular dynamics study of nearest neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA
    • Lavery R, Zakrzewska K, Beveridge DL, Bishop TC, Case TA, Cheatham IIIT, Dixit S, Jayaram B, et al. 2010 A systematic molecular dynamics study of nearest neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA. Nucleic Acids Res. 38 299-313.
    • (2010) Nucleic Acids Res. , vol.38 , pp. 299-313
    • Lavery, R.1    Zakrzewska, K.2    Beveridge, D.L.3    Bishop, T.C.4    Case, T.A.5    Cheatham III, T.6    Dixit, S.7    Jayaram, B.8
  • 52
    • 0029143306 scopus 로고
    • Structural behavior of the CpG step in two related oligonucleotides reflects its malleability in solution
    • Lefebvre A, Mauffret O, Hartmann B, Lescot E and Fermandjian S 1995 Structural behavior of the CpG step in two related oligonucleotides reflects its malleability in solution. Biochemistry 34 12019-12028
    • (1995) Biochemistry , vol.34 , pp. 12019-12028
    • Lefebvre, A.1    Mauffret, O.2    Hartmann, B.3    Lescot, E.4    Fermandjian, S.5
  • 53
    • 0020262664 scopus 로고
    • Computer simulation of DNA double-helix dynamics
    • Levitt M 1983 Computer simulation of DNA double-helix dynamics. Cold Spring Harbor Symp. Quant. Biol. 47 251-262
    • (1983) Cold Spring Harbor Symp. Quant. Biol. , vol.47 , pp. 251-262
    • Levitt, M.1
  • 54
    • 0035105841 scopus 로고    scopus 로고
    • A refined prediction method for gel retardation of DNA oligonucleotides from dinucleotide step parameters: Reconciliation of DNA bending models with crystal structure data
    • Liu Y and Beveridge DL 2001 A refined prediction method for gel retardation of DNA oligonucleotides from dinucleotide step parameters: Reconciliation of DNA bending models with crystal structure data. J. Biomol. Strut. Dyn. 18 505-526
    • (2001) J. Biomol. Strut. Dyn. , vol.18 , pp. 505-526
    • Liu, Y.1    Beveridge, D.L.2
  • 55
    • 0242396923 scopus 로고    scopus 로고
    • 3DNA: A software package for the analysis, rebuilding and visualization of three-dimensional nucleic acid structures
    • Lu XJ and Olson WK 2003 3DNA: a software package for the analysis, rebuilding and visualization of three-dimensional nucleic acid structures. Nucleic Acids Res. 31 5108-5121
    • (2003) Nucleic Acids Res. , vol.31 , pp. 5108-5121
    • Lu, X.J.1    Olson, W.K.2
  • 56
    • 41949124146 scopus 로고    scopus 로고
    • Molecular dynamics simulations of nucleic acid-protein complexes
    • Mackerell Jr AD and Nilsson L 2008 Molecular dynamics simulations of nucleic acid-protein complexes. Curr. Opin. Struct. Biol. 18 194-199
    • (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 194-199
    • Mackerell Jr., A.D.1    Nilsson, L.2
  • 57
    • 0041821435 scopus 로고    scopus 로고
    • Structural insights into the effect of hydration and ions on A-tract DNA: A molecular dynamics study
    • Madhumalar A and Bansal M 2003 Structural insights into the effect of hydration and ions on A-tract DNA: a molecular dynamics study. Biophys. J. 85 1805-1816
    • (2003) Biophys. J. , vol.85 , pp. 1805-1816
    • Madhumalar, A.1    Bansal, M.2
  • 58
    • 0036286851 scopus 로고    scopus 로고
    • Solvation and hydration of proteins and nucleic acids: A theoretical view of simulation and experiment
    • Makarov V and Pettitt BM 2002 Solvation and hydration of proteins and nucleic acids: A theoretical view of simulation and experiment. Acc. Chem. Res. 35 376-384
    • (2002) Acc. Chem. Res. , vol.35 , pp. 376-384
    • Makarov, V.1    Pettitt, B.M.2
  • 59
    • 0017895903 scopus 로고
    • The molecular theory of polyelectrolyte solutions with applications to the electrostatic properties of polynucleotides
    • Manning GS 1978 The molecular theory of polyelectrolyte solutions with applications to the electrostatic properties of polynucleotides. Quart. Rev. Biophys. 11 179-246
    • (1978) Quart. Rev. Biophys. , vol.11 , pp. 179-246
    • Manning, G.S.1
  • 60
    • 0036283344 scopus 로고    scopus 로고
    • Sequence-dependent motions of DNA: A normal mode analysis at the base-pair level
    • Matsumoto A and Olson WK 2002 Sequence-dependent motions of DNA: a normal mode analysis at the base-pair level. Biophys. J. 83 22-41
    • (2002) Biophys. J. , vol.83 , pp. 22-41
    • Matsumoto, A.1    Olson, W.K.2
  • 63
    • 0035900536 scopus 로고    scopus 로고
    • Molecular dynamics simulations of B-DNA: Sequence effects on A-tract-induced bending and flexibility
    • McConnell KJ and Beveridge DL 2001 Molecular dynamics simulations of B-DNA: sequence effects on A-tract-induced bending and flexibility. J. Mol. Biol. 314 23-40
    • (2001) J. Mol. Biol. , vol.314 , pp. 23-40
    • McConnell, K.J.1    Beveridge, D.L.2
  • 66
    • 0022462967 scopus 로고
    • Structural Chemistry of biomolecular hydration: The proximity criterion
    • Mezei M and Beveridge DL 1986 Structural Chemistry of biomolecular hydration: The proximity criterion. Methods Enzymol. 127 21-47
    • (1986) Methods Enzymol. , vol.127 , pp. 21-47
    • Mezei, M.1    Beveridge, D.L.2
  • 68
    • 4744350893 scopus 로고    scopus 로고
    • Relative flexibility of DNA and RNA: A molecular dynamics study
    • Noy A, Pérez A, Lankas F, Luque FJ and Orozco M 2004 Relative flexibility of DNA and RNA: A molecular dynamics study. J. Mol. Biol. 343 627-638
    • (2004) J. Mol. Biol. , vol.343 , pp. 627-638
    • Noy, A.1    Pérez, A.2    Lankas, F.3    Luque, F.J.4    Orozco, M.5
  • 72
    • 42149084972 scopus 로고    scopus 로고
    • Recent advances in the study of nucleic acid flexibility by molecular dynamics
    • Orozco M, Noy A and Pérez A 2008 Recent advances in the study of nucleic acid flexibility by molecular dynamics. Curr. Opin. Struct. Biol. 18 185-193
    • (2008) Curr. Opin. Struct. Biol. , vol.18 , pp. 185-193
    • Orozco, M.1    Noy, A.2    Pérez, A.3
  • 73
    • 0034614487 scopus 로고    scopus 로고
    • Sequence-dependent DNA structure: Tetranucleotide conformational maps
    • Packer MJ, Dauncey MP and Hunter CA 2000 Sequence-dependent DNA structure: Tetranucleotide conformational maps. J. Mol. Biol. 295 85-103
    • (2000) J. Mol. Biol. , vol.295 , pp. 85-103
    • Packer, M.J.1    Dauncey, M.P.2    Hunter, C.A.3
  • 74
    • 0035786388 scopus 로고    scopus 로고
    • Protein-DNA interactions in the initiation of transcription: The role of flexibility and dynamics of the TATA recognition sequence and the TATA box binding protein
    • (ed) AE Leif (Amsterdam, Elsevier)
    • Pastor N and Weinstein H 2001 Protein-DNA interactions in the initiation of transcription: The role of flexibility and dynamics of the TATA recognition sequence and the TATA box binding protein; in Theoretical and computational chemistry (ed) AE Leif (Amsterdam, Elsevier) pp 377-407
    • (2001) Theoretical and Computational Chemistry , pp. 377-407
    • Pastor, N.1    Weinstein, H.2
  • 75
    • 0029633186 scopus 로고
    • AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
    • Pearlman DA, Case DA, Cadwell JW, Ross WS, Cheatham TE III, Debolt S, Ferguson D, George S, et al. 1995 AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comp. Phys. Com. 91 1-41
    • (1995) Comp. Phys. Com. , vol.91 , pp. 1-41
    • Pearlman, D.A.1    Case, D.A.2    Cadwell, J.W.3    Ross, W.S.4    Cheatham III, T.E.5    Debolt, S.6    Ferguson, D.7    George, S.8
  • 76
    • 36749098380 scopus 로고    scopus 로고
    • Dynamics of B-DNA on the microsecond time scale
    • Perez A, Luque FJ and Orozco M 2007 Dynamics of B-DNA on the microsecond time scale. J. Am. Chem. Soc. 129 14739-14745
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 14739-14745
    • Perez, A.1    Luque, F.J.2    Orozco, M.3
  • 77
    • 34250318638 scopus 로고    scopus 로고
    • Refinement of the AMBER force field for nucleic acids: Improving the description of alpha/gamma conformers
    • Perez A, Marchan I, Svozil D, Sponer J, Cheatham TE III, Laughton CA and OrozcoM2007 Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers. Biophys. J. 92 3817-3829
    • (2007) Biophys. J. , vol.92 , pp. 3817-3829
    • Perez, A.1    Marchan, I.2    Svozil, D.3    Sponer, J.4    Cheatham III, T.E.5    Laughton, C.A.6    Orozco, M.7
  • 78
    • 84860477162 scopus 로고    scopus 로고
    • Frontiers in molecular dynamics simulations of DNA
    • Perez A, Luque FJ and Orozco M 2012 Frontiers in molecular dynamics simulations of DNA. Acc. Chem. Res. 45 196-205
    • (2012) Acc. Chem. Res. , vol.45 , pp. 196-205
    • Perez, A.1    Luque, F.J.2    Orozco, M.3
  • 80
    • 0037342509 scopus 로고    scopus 로고
    • DNA polymorphism: A comparison of force fields for nucleic acids
    • Reddy SY, Leclerc C and Karplus M 2003 DNA polymorphism: a comparison of force fields for nucleic acids. Biophys. J. 84 1421-1449
    • (2003) Biophys. J. , vol.84 , pp. 1421-1449
    • Reddy, S.Y.1    Leclerc, C.2    Karplus, M.3
  • 81
    • 4143138536 scopus 로고    scopus 로고
    • Exploring the counterion atmosphere around DNA: What can be learned from molecular dynamics simulations?
    • Rueda M, Cubero E, Laughton CA and Orozco M 2004 Exploring the counterion atmosphere around DNA: what can be learned from molecular dynamics simulations? Biophys. J. 87 800-811
    • (2004) Biophys. J. , vol.87 , pp. 800-811
    • Rueda, M.1    Cubero, E.2    Laughton, C.A.3    Orozco, M.4
  • 83
    • 67749095036 scopus 로고    scopus 로고
    • Dynamics of water and ions near DNA: Comparison of simulation to time-resolved stokes-shift experiments
    • Sen S, Andreatta D, Ponomarev SY, Beveridge DL and Berg MA 2009 Dynamics of water and ions near DNA: comparison of simulation to time-resolved stokes-shift experiments. J. Am. Chem. Soc. 131 1724-1735
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 1724-1735
    • Sen, S.1    Andreatta, D.2    Ponomarev, S.Y.3    Beveridge, D.L.4    Ma, B.5
  • 85
    • 44849087728 scopus 로고    scopus 로고
    • Prokaryotic gene finding based on physicochemical characteristics of codons calculated from molecular dynamics simulations
    • Singhal P, Jayaram B, Dixit SB and Beveridge DL 2008 Prokaryotic gene finding based on physicochemical characteristics of codons calculated from molecular dynamics simulations. Biophys. J. 94 4173-4183
    • (2008) Biophys. J. , vol.94 , pp. 4173-4183
    • Singhal, P.1    Jayaram, B.2    Dixit, S.B.3    Beveridge, D.L.4
  • 86
    • 0000115258 scopus 로고    scopus 로고
    • Molecular dynamics studies of the conformational preferences of a DNA double helix in water and in an ethanol/water mixture: Theoretical considerations of the A/B transition
    • Sprous D, Young MA and Beveridge DL 1998 Molecular dynamics studies of the conformational preferences of a DNA double helix in water and in an ethanol/water mixture: Theoretical considerations of the A/B transition. J. Phys. Chem. 102 4658-4667
    • (1998) J. Phys. Chem. , vol.102 , pp. 4658-4667
    • Sprous, D.1    Young, M.A.2    Beveridge, D.L.3
  • 88
    • 0031555483 scopus 로고    scopus 로고
    • Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA
    • Suzuki M, Amano N, Kakainuma J and Tateno M 1997 Use of a 3D structure data base for understanding sequence-dependent conformational aspects of DNA. J. Mol. Biol. 274 421-435
    • (1997) J. Mol. Biol. , vol.274 , pp. 421-435
    • Suzuki, M.1    Amano, N.2    Kakainuma, J.3    Tateno, M.4
  • 91
    • 0021711244 scopus 로고
    • Seqence-dependent anisotropic flexibility of B-DNA: A conformational study
    • Ulyanov NB and Zhurkin VB 1984 Seqence-dependent anisotropic flexibility of B-DNA: A conformational study. J. Biomol. Struct. Dyn. 2 361-385
    • (1984) J. Biomol. Struct. Dyn. , vol.2 , pp. 361-385
    • Ulyanov, N.B.1    Zhurkin, V.B.2
  • 92
    • 4043179941 scopus 로고    scopus 로고
    • DNA and its counterions: A molecular dynamics study
    • Varnai P and Zakrzewska K 2004 DNA and its counterions: a molecular dynamics study. Nucleic Acids Res. 32 4269-4280
    • (2004) Nucleic Acids Res. , vol.32 , pp. 4269-4280
    • Varnai, P.1    Zakrzewska, K.2
  • 94
    • 0001398008 scopus 로고    scopus 로고
    • How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
    • Wang J, Cieplak P and Kollman PA 2000 How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? J. Comput Chem. 21 1049-1074
    • (2000) J. Comput Chem. , vol.21 , pp. 1049-1074
    • Wang, J.1    Cieplak, P.2    Kollman, P.A.3
  • 95
    • 0038497542 scopus 로고
    • A structure for deoxyribonucleic acid
    • Watson JD and Crick FH C 1953 A structure for deoxyribonucleic acid. Nature 171 737-738
    • (1953) Nature , vol.171 , pp. 737-738
    • Watson, J.D.1    Crick, F.H.C.2
  • 97
    • 0025966606 scopus 로고
    • Analysis of local helix geometry in three B-DNA decamers and eight dodecamers
    • Yanagi K, Prive GG and Dickerson RE 1991 Analysis of local helix geometry in three B-DNA decamers and eight dodecamers. J. Mol. Biol. 217 201-214
    • (1991) J. Mol. Biol. , vol.217 , pp. 201-214
    • Yanagi, K.1    Prive, G.G.2    Dickerson, R.E.3
  • 98
    • 0032575760 scopus 로고    scopus 로고
    • Molecular dynamics simulations of an oligonucleotide duplex with adenine tracts phased by a full helix turn
    • Young, MA and Beveridge DL 1998 Molecular dynamics simulations of an oligonucleotide duplex with adenine tracts phased by a full helix turn. J. Mol. Biol. 281 675-687
    • (1998) J. Mol. Biol. , vol.281 , pp. 675-687
    • Young, M.A.1    Beveridge, D.L.2
  • 99
    • 0029006896 scopus 로고
    • Analysis of local helix bending in crystal structures of DNA oligonucleotides and DNA-protein complexes
    • Young MA, Ravishanker G, Beveridge DL and Berman HM 1995 Analysis of local helix bending in crystal structures of DNA oligonucleotides and DNA-protein complexes. Biophys. J. 68 2454-2468
    • (1995) Biophys. J. , vol.68 , pp. 2454-2468
    • Young, M.A.1    Ravishanker, G.2    Beveridge, D.L.3    Berman, H.M.4
  • 100
    • 0031047279 scopus 로고    scopus 로고
    • Intrusion of counterions into the spine of hydration in the minor groove of b-dna: Fractional occupancy of electronegative pockets
    • Young MA, Jayaram B and Beveridge DL 1997 Intrusion of counterions into the spine of hydration in the minor groove of b-dna: fractional occupancy of electronegative pockets. J. Am. Chem. Soc. 119 59-69
    • (1997) J. Am. Chem. Soc. , vol.119 , pp. 59-69
    • Young, M.A.1    Jayaram, B.2    Beveridge, D.L.3
  • 101
    • 0030862276 scopus 로고    scopus 로고
    • A 5-nanosecond molecular dynamics trajectory for B-DNA: Analysis of structure, motions and solvation
    • YoungMA, Ravishanker G and Beveridge DL 1997 A 5-nanosecond molecular dynamics trajectory for B-DNA: Analysis of structure, motions and solvation. Biophys. J. 73 2313-2336
    • (1997) Biophys. J. , vol.73 , pp. 2313-2336
    • Young, M.A.1    Ravishanker, G.2    Beveridge, D.L.3
  • 102
    • 0021964342 scopus 로고
    • Sequence-dependent bending of DNA and phasing of nucleosomes
    • Zhurkin VB 1985 Sequence-dependent bending of DNA and phasing of nucleosomes. J. Biomol. Struct. Dyn. 2 785-804
    • (1985) J. Biomol. Struct. Dyn. , vol.2 , pp. 785-804
    • Zhurkin, V.B.1


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