메뉴 건너뛰기




Volumn 7, Issue 11, 2016, Pages 2125-2131

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

Author keywords

[No Author keywords available]

Indexed keywords

BINS; BOND STRENGTH (CHEMICAL); BOND STRENGTH (MATERIALS); COMPLEXATION; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS; QUANTUM THEORY; TEMPERATURE DISTRIBUTION;

EID: 84973571901     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b00777     Document Type: Article
Times cited : (72)

References (69)
  • 2
    • 0001482146 scopus 로고
    • Polarity and Ionization from the Standpoint of the Lewis Theory of Valence
    • Latimer, W. M.; Rodebush, W. H. Polarity and Ionization from the Standpoint of the Lewis Theory of Valence J. Am. Chem. Soc. 1920, 42, 1419-1433 10.1021/ja01452a015
    • (1920) J. Am. Chem. Soc. , vol.42 , pp. 1419-1433
    • Latimer, W.M.1    Rodebush, W.H.2
  • 4
    • 0029646568 scopus 로고
    • Femtosecond Molecular Dynamics of Tautomerization in Model Base Pairs
    • Douhal, A.; Kim, S. K.; Zewail, A. H. Femtosecond Molecular Dynamics of Tautomerization in Model Base Pairs Nature 1995, 378, 260-263 10.1038/378260a0
    • (1995) Nature , vol.378 , pp. 260-263
    • Douhal, A.1    Kim, S.K.2    Zewail, A.H.3
  • 5
    • 34547492394 scopus 로고    scopus 로고
    • Double Proton Transfer Dynamics of Model DNA Base Pairs in the Condensed Phase
    • Kwon, O.-H.; Zewail, A. H. Double Proton Transfer Dynamics of Model DNA Base Pairs in the Condensed Phase Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 8703-8708 10.1073/pnas.0702944104
    • (2007) Proc. Natl. Acad. Sci. U. S. A. , vol.104 , pp. 8703-8708
    • Kwon, O.-H.1    Zewail, A.H.2
  • 6
    • 77955824113 scopus 로고    scopus 로고
    • Enol Tautomers of Watson-Crick Base Pair Models Are Metastable because of Nuclear Quantum Effects
    • Pérez, A.; Tuckerman, M. E.; Hjalmarson, H. P.; von Lilienfeld, O. A. Enol Tautomers of Watson-Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects J. Am. Chem. Soc. 2010, 132, 11510-11515 10.1021/ja102004b
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 11510-11515
    • Pérez, A.1    Tuckerman, M.E.2    Hjalmarson, H.P.3    Von Lilienfeld, O.A.4
  • 7
    • 0029951263 scopus 로고    scopus 로고
    • How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis?
    • Hwang, J.-K.; Warshel, A. How Important Are Quantum Mechanical Nuclear Motions in Enzyme Catalysis? J. Am. Chem. Soc. 1996, 118, 11745-11751 10.1021/ja962007f
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 11745-11751
    • Hwang, J.-K.1    Warshel, A.2
  • 8
    • 0035861065 scopus 로고    scopus 로고
    • Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion
    • Billeter, S. R.; Webb, S. P.; Agarwal, P. K.; Iordanov, T.; Hammes-Schiffer, S. Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion J. Am. Chem. Soc. 2001, 123, 11262-11272 10.1021/ja011384b
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 11262-11272
    • Billeter, S.R.1    Webb, S.P.2    Agarwal, P.K.3    Iordanov, T.4    Hammes-Schiffer, S.5
  • 9
    • 33748613208 scopus 로고    scopus 로고
    • Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions
    • Pu, J.; Gao, J.; Truhlar, D. G. Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions Chem. Rev. 2006, 106, 3140-3169 10.1021/cr050308e
    • (2006) Chem. Rev. , vol.106 , pp. 3140-3169
    • Pu, J.1    Gao, J.2    Truhlar, D.G.3
  • 10
    • 73949083862 scopus 로고    scopus 로고
    • Differential Quantum Tunneling Contributions in Nitroalkane Oxidase Catalyzed and the Uncatalyzed Proton Transfer Reaction
    • Major, D. T.; Heroux, A.; Orville, A. M.; Valley, M. P.; Fitzpatrick, P. F.; Gao, J. L. Differential Quantum Tunneling Contributions in Nitroalkane Oxidase Catalyzed and the Uncatalyzed Proton Transfer Reaction Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 20734-20739 10.1073/pnas.0911416106
    • (2009) Proc. Natl. Acad. Sci. U. S. A. , vol.106 , pp. 20734-20739
    • Major, D.T.1    Heroux, A.2    Orville, A.M.3    Valley, M.P.4    Fitzpatrick, P.F.5    Gao, J.L.6
  • 11
    • 84857542642 scopus 로고    scopus 로고
    • Taking Ockham's Razor to Enzyme Dynamics and Catalysis
    • Glowacki, D. R.; Harvey, J. N.; Mulholland, A. J. Taking Ockham's Razor to Enzyme Dynamics and Catalysis Nat. Chem. 2012, 4, 169-176 10.1038/nchem.1244
    • (2012) Nat. Chem. , vol.4 , pp. 169-176
    • Glowacki, D.R.1    Harvey, J.N.2    Mulholland, A.J.3
  • 12
    • 84924308732 scopus 로고    scopus 로고
    • Quantum Delocalization of Protons in the Hydrogen-Bond Network of an Enzyme Active Site
    • Wang, L.; Fried, S. D.; Boxer, S. G.; Markland, T. E. Quantum Delocalization of Protons in the Hydrogen-Bond Network of an Enzyme Active Site Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 18454-18459 10.1073/pnas.1417923111
    • (2014) Proc. Natl. Acad. Sci. U. S. A. , vol.111 , pp. 18454-18459
    • Wang, L.1    Fried, S.D.2    Boxer, S.G.3    Markland, T.E.4
  • 13
    • 0002562786 scopus 로고
    • Acid-Base Effects in Hydrogen Bonds in Crystals
    • Ubbelohde, A. R.; Gallagher, K. J. Acid-Base Effects in Hydrogen Bonds in Crystals Acta Crystallogr. 1955, 8, 71-83 10.1107/S0365110X55000340
    • (1955) Acta Crystallogr. , vol.8 , pp. 71-83
    • Ubbelohde, A.R.1    Gallagher, K.J.2
  • 14
    • 0032034294 scopus 로고    scopus 로고
    • Solid State N(15) NMR and Theoretical Studies of Primary and Secondary Geometric H/D Isotope Effects on Low-Barrier NHN-Hydrogen Bonds
    • Benedict, H.; Limbach, H.-H.; Wehlan, M.; Fehlhammer, W.-P.; Golubev, N. S.; Janoschek, R. Solid State N(15) NMR and Theoretical Studies of Primary and Secondary Geometric H/D Isotope Effects on Low-Barrier NHN-Hydrogen Bonds J. Am. Chem. Soc. 1998, 120, 2939-2950 10.1021/ja9719790
    • (1998) J. Am. Chem. Soc. , vol.120 , pp. 2939-2950
    • Benedict, H.1    Limbach, H.-H.2    Wehlan, M.3    Fehlhammer, W.-P.4    Golubev, N.S.5    Janoschek, R.6
  • 16
    • 0007931061 scopus 로고
    • The Effect of Deuteration on the Crystal Structure of Squaric Acid (H2C4O4) in its Ordered Phase
    • McMahon, M.; Nelmes, R.; Kuhs, W.; Semmingsen, D. The Effect of Deuteration on the Crystal Structure of Squaric Acid (H2C4O4) in its Ordered Phase Z. Kristallogr. 1991, 195, 231-239 10.1524/zkri.1991.195.3-4.231
    • (1991) Z. Kristallogr. , vol.195 , pp. 231-239
    • McMahon, M.1    Nelmes, R.2    Kuhs, W.3    Semmingsen, D.4
  • 17
    • 84902164328 scopus 로고    scopus 로고
    • Communication: Ab Initio Simulations of Hydrogen-Bonded Ferroelectrics: Collective Tunneling and the Origin of Geometrical Isotope Effects
    • Wikfeldt, K. T.; Michaelides, A. Communication: Ab Initio Simulations of Hydrogen-Bonded Ferroelectrics: Collective Tunneling and the Origin of Geometrical Isotope Effects J. Chem. Phys. 2014, 140, 041103 10.1063/1.4862740
    • (2014) J. Chem. Phys. , vol.140 , pp. 041103
    • Wikfeldt, K.T.1    Michaelides, A.2
  • 20
    • 84863328750 scopus 로고    scopus 로고
    • Isotope Effects in Water as Investigated by Neutron Diffraction and Path Integral Molecular Dynamics
    • Zeidler, A.; Salmon, P. S.; Fischer, H. E.; Neuefeind, J. C.; Simonson, J. M.; Markland, T. E. Isotope Effects in Water as Investigated by Neutron Diffraction and Path Integral Molecular Dynamics J. Phys.: Condens. Matter 2012, 24, 284126 10.1088/0953-8984/24/28/284126
    • (2012) J. Phys.: Condens. Matter , vol.24 , pp. 284126
    • Zeidler, A.1    Salmon, P.S.2    Fischer, H.E.3    Neuefeind, J.C.4    Simonson, J.M.5    Markland, T.E.6
  • 21
    • 84860271347 scopus 로고    scopus 로고
    • A Diabatic State Model for Donor-Hydrogen Vibrational Frequency Shifts in Hydrogen Bonded Complexes
    • McKenzie, R. H. A Diabatic State Model for Donor-Hydrogen Vibrational Frequency Shifts in Hydrogen Bonded Complexes Chem. Phys. Lett. 2012, 535, 196-200 10.1016/j.cplett.2012.03.064
    • (2012) Chem. Phys. Lett. , vol.535 , pp. 196-200
    • McKenzie, R.H.1
  • 22
    • 84900022622 scopus 로고    scopus 로고
    • Effect of Quantum Nuclear Motion on Hydrogen Bonding
    • McKenzie, R. H.; Bekker, C.; Athokpam, B.; Ramesh, S. G. Effect of Quantum Nuclear Motion on Hydrogen Bonding J. Chem. Phys. 2014, 140, 174508 10.1063/1.4873352
    • (2014) J. Chem. Phys. , vol.140 , pp. 174508
    • McKenzie, R.H.1    Bekker, C.2    Athokpam, B.3    Ramesh, S.G.4
  • 23
    • 84938269067 scopus 로고    scopus 로고
    • Isotopic Fractionation in Proteins as a Measure of Hydrogen Bond Length
    • McKenzie, R. H.; Athokpam, B.; Ramesh, S. G. Isotopic Fractionation in Proteins as a Measure of Hydrogen Bond Length J. Chem. Phys. 2015, 143, 044309 10.1063/1.4927391
    • (2015) J. Chem. Phys. , vol.143 , pp. 044309
    • McKenzie, R.H.1    Athokpam, B.2    Ramesh, S.G.3
  • 24
    • 67650770626 scopus 로고    scopus 로고
    • Competing Quantum Effects in the Dynamics of a Flexible Water Model
    • Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing Quantum Effects in the Dynamics of a Flexible Water Model J. Chem. Phys. 2009, 131, 024501 10.1063/1.3167790
    • (2009) J. Chem. Phys. , vol.131 , pp. 024501
    • Habershon, S.1    Markland, T.E.2    Manolopoulos, D.E.3
  • 25
    • 84861453647 scopus 로고    scopus 로고
    • Unraveling Quantum Mechanical Effects in Water Using Isotopic Fractionation
    • Markland, T. E.; Berne, B. J. Unraveling Quantum Mechanical Effects in Water Using Isotopic Fractionation Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 7988-7991 10.1073/pnas.1203365109
    • (2012) Proc. Natl. Acad. Sci. U. S. A. , vol.109 , pp. 7988-7991
    • Markland, T.E.1    Berne, B.J.2
  • 26
    • 77955682333 scopus 로고    scopus 로고
    • Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear quantum effects
    • Alfè, D.; Gillan, M. J. Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear quantum effects J. Chem. Phys. 2010, 133, 044103 10.1063/1.3466919
    • (2010) J. Chem. Phys. , vol.133 , pp. 044103
    • Alfè, D.1    Gillan, M.J.2
  • 30
    • 84921304835 scopus 로고    scopus 로고
    • Quantum Fluctuations and Isotope Effects in Ab Initio Descriptions of Water
    • Wang, L.; Ceriotti, M.; Markland, T. E. Quantum Fluctuations and Isotope Effects in Ab Initio Descriptions of Water J. Chem. Phys. 2014, 141, 104502 10.1063/1.4894287
    • (2014) J. Chem. Phys. , vol.141 , pp. 104502
    • Wang, L.1    Ceriotti, M.2    Markland, T.E.3
  • 31
    • 84946552261 scopus 로고    scopus 로고
    • Stability of Complex Biomolecular Structures: Van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
    • Rossi, M.; Fang, W.; Michaelides, A. Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects J. Phys. Chem. Lett. 2015, 6, 4233-4238 10.1021/acs.jpclett.5b01899
    • (2015) J. Phys. Chem. Lett. , vol.6 , pp. 4233-4238
    • Rossi, M.1    Fang, W.2    Michaelides, A.3
  • 32
    • 84885136972 scopus 로고    scopus 로고
    • Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting
    • Romanelli, G.; Ceriotti, M.; Manolopoulos, D. E.; Pantalei, C.; Senesi, R.; Andreani, C. Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting J. Phys. Chem. Lett. 2013, 4, 3251-3256 10.1021/jz401538r
    • (2013) J. Phys. Chem. Lett. , vol.4 , pp. 3251-3256
    • Romanelli, G.1    Ceriotti, M.2    Manolopoulos, D.E.3    Pantalei, C.4    Senesi, R.5    Andreani, C.6
  • 33
    • 78650640161 scopus 로고    scopus 로고
    • Direct Assessment of Quantum Nuclear Effects on Hydrogen Bond Strength by Constrained-Centroid Ab Initio Path Integral Molecular Dynamics
    • Walker, B.; Michaelides, A. Direct Assessment of Quantum Nuclear Effects on Hydrogen Bond Strength by Constrained-Centroid Ab Initio Path Integral Molecular Dynamics J. Chem. Phys. 2010, 133, 174306 10.1063/1.3505038
    • (2010) J. Chem. Phys. , vol.133 , pp. 174306
    • Walker, B.1    Michaelides, A.2
  • 34
    • 19444363094 scopus 로고    scopus 로고
    • Measurement of the Phase Diagram of DNA Unzipping in the Temperature-Force Plane
    • Danilowicz, C.; Kafri, Y.; Conroy, R. S.; Coljee, V. W.; Weeks, J.; Prentiss, M. Measurement of the Phase Diagram of DNA Unzipping in the Temperature-Force Plane Phys. Rev. Lett. 2004, 93, 078101 10.1103/PhysRevLett.93.078101
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 078101
    • Danilowicz, C.1    Kafri, Y.2    Conroy, R.S.3    Coljee, V.W.4    Weeks, J.5    Prentiss, M.6
  • 36
    • 0032539693 scopus 로고    scopus 로고
    • A Unifed View of Polymer, Dumbbell, and Oligonucleotide DNA Nearest-Neighbor Thermodynamics
    • SantaLucia, J. A Unifed View of Polymer, Dumbbell, and Oligonucleotide DNA Nearest-Neighbor Thermodynamics Proc. Natl. Acad. Sci. U. S. A. 1998, 95, 1460 10.1073/pnas.95.4.1460
    • (1998) Proc. Natl. Acad. Sci. U. S. A. , vol.95 , pp. 1460
    • SantaLucia, J.1
  • 37
    • 0002459355 scopus 로고
    • Thermal Denaturation of DNA Molecules: A Comparison of Theory with Experiment
    • Wartell, R. M.; Benight, A. S. Thermal Denaturation of DNA Molecules: A Comparison of Theory with Experiment Phys. Rep. 1985, 126, 67 10.1016/0370-1573(85)90060-2
    • (1985) Phys. Rep. , vol.126 , pp. 67
    • Wartell, R.M.1    Benight, A.S.2
  • 38
    • 85015106657 scopus 로고    scopus 로고
    • DNA in a Material World
    • Seeman, N. C. DNA in a Material World Nature 2003, 421, 427-431 10.1038/nature01406
    • (2003) Nature , vol.421 , pp. 427-431
    • Seeman, N.C.1
  • 39
    • 4243187319 scopus 로고
    • Statistical Mechanics of a Nonlinear Model for DNA Denaturation
    • Peyrard, M.; Bishop, A. R. Statistical Mechanics of a Nonlinear Model for DNA Denaturation Phys. Rev. Lett. 1989, 62, 2755-2758 10.1103/PhysRevLett.62.2755
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 2755-2758
    • Peyrard, M.1    Bishop, A.R.2
  • 40
    • 0031034836 scopus 로고    scopus 로고
    • On the Quantum Nature of the Shared Proton in Hydrogen Bonds
    • Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science 1997, 275, 817-820 10.1126/science.275.5301.817
    • (1997) Science , vol.275 , pp. 817-820
    • Tuckerman, M.E.1    Marx, D.2    Klein, M.L.3    Parrinello, M.4
  • 41
    • 0032546413 scopus 로고    scopus 로고
    • Tunnelling and Zero-Point Motion in High-Pressure Ice
    • Marx, D.; Benoit, M.; Parrinello, M. Tunnelling and Zero-Point Motion in High-Pressure Ice Nature 1998, 392, 258-261 10.1038/32609
    • (1998) Nature , vol.392 , pp. 258-261
    • Marx, D.1    Benoit, M.2    Parrinello, M.3
  • 42
    • 0033580290 scopus 로고    scopus 로고
    • The Nature of the Hydrated Excess Proton in Water
    • Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. The Nature of the Hydrated Excess Proton in Water Nature 1999, 397, 601-604 10.1038/17579
    • (1999) Nature , vol.397 , pp. 601-604
    • Marx, D.1    Tuckerman, M.E.2    Hutter, J.3    Parrinello, M.4
  • 44
    • 0037182850 scopus 로고    scopus 로고
    • The Nature and Transport Mechanism of Hydrated Hydroxide Ions in Aqueous Solution
    • Tuckerman, M. E.; Marx, D.; Parrinello, M. The Nature and Transport Mechanism of Hydrated Hydroxide Ions in Aqueous Solution Nature 2002, 417, 925-929 10.1038/nature00797
    • (2002) Nature , vol.417 , pp. 925-929
    • Tuckerman, M.E.1    Marx, D.2    Parrinello, M.3
  • 45
    • 0042367654 scopus 로고    scopus 로고
    • Nuclear Quantum Effects and Hydrogen Bonding in Liquids
    • Raugei, S.; Klein, M. L. Nuclear Quantum Effects and Hydrogen Bonding in Liquids J. Am. Chem. Soc. 2003, 125, 8992-8993 10.1021/ja0351995
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 8992-8993
    • Raugei, S.1    Klein, M.L.2
  • 47
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128 10.1016/j.cpc.2004.12.014
    • (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
    • VandeVondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 49
    • 84893737295 scopus 로고    scopus 로고
    • I-PI: A Python Interface for Ab Initio Path Integral Molecular Dynamics simulations
    • Ceriotti, M.; More, J.; Manolopoulos, D. E. i-PI: A Python Interface for Ab Initio Path Integral Molecular Dynamics simulations Comput. Phys. Commun. 2014, 185, 1019-1026 10.1016/j.cpc.2013.10.027
    • (2014) Comput. Phys. Commun. , vol.185 , pp. 1019-1026
    • Ceriotti, M.1    More, J.2    Manolopoulos, D.E.3
  • 50
    • 84866081674 scopus 로고    scopus 로고
    • Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
    • Ceriotti, M.; Manolopoulos, D. E. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei Phys. Rev. Lett. 2012, 109, 100604 10.1103/PhysRevLett.109.100604
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 100604
    • Ceriotti, M.1    Manolopoulos, D.E.2
  • 51
    • 79952078721 scopus 로고    scopus 로고
    • Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation
    • Ceriotti, M.; Manolopoulos, D. E.; Parrinello, M. Accelerating the Convergence of Path Integral Dynamics with a Generalized Langevin Equation J. Chem. Phys. 2011, 134, 084104 10.1063/1.3556661
    • (2011) J. Chem. Phys. , vol.134 , pp. 084104
    • Ceriotti, M.1    Manolopoulos, D.E.2    Parrinello, M.3
  • 52
    • 72249104051 scopus 로고    scopus 로고
    • Chemical Accuracy for the van der Waals Density Functional
    • Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the van der Waals Density Functional J. Phys.: Condens. Matter 2010, 22, 022201 10.1088/0953-8984/22/2/022201
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 022201
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 54
    • 0001475454 scopus 로고    scopus 로고
    • Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model
    • Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170 10.1063/1.478522
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 55
    • 36549102647 scopus 로고
    • Error Estimates on Averages of Correlated Data
    • Flyvbjerg, H.; Petersen, H. G. Error Estimates on Averages of Correlated Data J. Chem. Phys. 1989, 91, 461-466 10.1063/1.457480
    • (1989) J. Chem. Phys. , vol.91 , pp. 461-466
    • Flyvbjerg, H.1    Petersen, H.G.2
  • 56
    • 20844441040 scopus 로고    scopus 로고
    • Quantum Interference Device Made by DNA Templating of Superconducting Nanowires
    • Hopkins, D. S.; Pekker, D.; Goldbart, P. M.; Bezryadin, A. Quantum Interference Device Made by DNA Templating of Superconducting Nanowires Science 2005, 308, 1762-1765 10.1126/science.1111307
    • (2005) Science , vol.308 , pp. 1762-1765
    • Hopkins, D.S.1    Pekker, D.2    Goldbart, P.M.3    Bezryadin, A.4
  • 57
    • 84923309112 scopus 로고    scopus 로고
    • Programmable Materials and the Nature of the DNA Bond
    • Jones, M. R.; Seeman, N. C.; Mirkin, C. A. Programmable Materials and the Nature of the DNA Bond Science 2015, 347, 1260901 10.1126/science.1260901
    • (2015) Science , vol.347 , pp. 1260901
    • Jones, M.R.1    Seeman, N.C.2    Mirkin, C.A.3
  • 58
    • 0347400933 scopus 로고
    • Ab Initio Studies of Cyclic Water Clusters (H2O)n, n = 1-6. I. Optimal Structures and Vibrational Spectra
    • Xantheas, S. S.; Dunning, T. H. Ab Initio Studies of Cyclic Water Clusters (H2O)n, n = 1-6. I. Optimal Structures and Vibrational Spectra J. Chem. Phys. 1993, 99, 8774-8792 10.1063/1.465599
    • (1993) J. Chem. Phys. , vol.99 , pp. 8774-8792
    • Xantheas, S.S.1    Dunning, T.H.2
  • 59
    • 0001328030 scopus 로고    scopus 로고
    • Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology
    • Cubero, E.; Orozco, M.; Hobza, P.; Luque, F. J. Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology J. Phys. Chem. A 1999, 103, 6394-6401 10.1021/jp990258f
    • (1999) J. Phys. Chem. A , vol.103 , pp. 6394-6401
    • Cubero, E.1    Orozco, M.2    Hobza, P.3    Luque, F.J.4
  • 60
    • 34648843492 scopus 로고    scopus 로고
    • Efficient Estimators for Quantum Instanton Evaluation of the Kinetic Isotope Effects: Application to the Intramolecular Hydrogen Transfer in Pentadiene
    • Vaníček, J.; Miller, W. H. Efficient Estimators for Quantum Instanton Evaluation of the Kinetic Isotope Effects: Application to the Intramolecular Hydrogen Transfer in Pentadiene J. Chem. Phys. 2007, 127, 114309 10.1063/1.2768930
    • (2007) J. Chem. Phys. , vol.127 , pp. 114309
    • Vaníček, J.1    Miller, W.H.2
  • 61
    • 80051617031 scopus 로고    scopus 로고
    • Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential
    • Pérez, A.; von Lilienfeld, O. A. Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential J. Chem. Theory Comput. 2011, 7, 2358-2369 10.1021/ct2000556
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2358-2369
    • Pérez, A.1    Von Lilienfeld, O.A.2
  • 62
    • 84872088758 scopus 로고    scopus 로고
    • Efficient Methods and Practical Guidelines for Simulating Isotope Effects
    • Ceriotti, M.; Markland, T. E. Efficient Methods and Practical Guidelines for Simulating Isotope Effects J. Chem. Phys. 2013, 138, 014112 10.1063/1.4772676
    • (2013) J. Chem. Phys. , vol.138 , pp. 014112
    • Ceriotti, M.1    Markland, T.E.2
  • 63
    • 84898410430 scopus 로고    scopus 로고
    • Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics
    • Marsalek, O.; Chen, P.-Y.; Dupuis, R.; Benoit, M.; Méheut, M.; Bačić, Z.; Tuckerman, M. E. Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics J. Chem. Theory Comput. 2014, 10, 1440-1453 10.1021/ct400911m
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 1440-1453
    • Marsalek, O.1    Chen, P.-Y.2    Dupuis, R.3    Benoit, M.4    Méheut, M.5    Bačić, Z.6    Tuckerman, M.E.7
  • 64
    • 84902846353 scopus 로고    scopus 로고
    • Path-Integral Simulation of Solids
    • Herrero, C. P.; Ramírez, R. Path-Integral Simulation of Solids J. Phys.: Condens. Matter 2014, 26, 233201 10.1088/0953-8984/26/23/233201
    • (2014) J. Phys.: Condens. Matter , vol.26 , pp. 233201
    • Herrero, C.P.1    Ramírez, R.2
  • 65
    • 46949097364 scopus 로고    scopus 로고
    • Nuclear Quantum Effects in Water
    • Morrone, J. A.; Car, R. Nuclear Quantum Effects in Water Phys. Rev. Lett. 2008, 101, 017801 10.1103/PhysRevLett.101.017801
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 017801
    • Morrone, J.A.1    Car, R.2
  • 66
    • 0028428752 scopus 로고
    • Dependence of the Crystal Lattice Constant on Isotopic Composition: Theory and Ab Initio Calculations for C, Si, and Ge
    • Pavone, P.; Baroni, S. Dependence of the Crystal Lattice Constant on Isotopic Composition: Theory and Ab Initio Calculations for C, Si, and Ge Solid State Commun. 1994, 90, 295-297 10.1016/0038-1098(94)90154-6
    • (1994) Solid State Commun. , vol.90 , pp. 295-297
    • Pavone, P.1    Baroni, S.2
  • 67
    • 84908654093 scopus 로고    scopus 로고
    • A Diabatic State Model for Double Proton Transfer in Hydrogen Bonded Complexes
    • McKenzie, R. H. A Diabatic State Model for Double Proton Transfer in Hydrogen Bonded Complexes J. Chem. Phys. 2014, 141, 104314 10.1063/1.4895007
    • (2014) J. Chem. Phys. , vol.141 , pp. 104314
    • McKenzie, R.H.1
  • 68
    • 34248384930 scopus 로고    scopus 로고
    • The Answer to Concerted Versus Step-wise Controversy for the Double Proton Transfer Mechanism of 7-Azaindole Dimer in Solution
    • Takeuchi, S.; Tahara, T. The Answer to Concerted Versus Step-wise Controversy for the Double Proton Transfer Mechanism of 7-Azaindole Dimer in Solution Proc. Natl. Acad. Sci. U. S. A. 2007, 104, 5285-5290 10.1073/pnas.0610141104
    • (2007) Proc. Natl. Acad. Sci. U. S. A. , vol.104 , pp. 5285-5290
    • Takeuchi, S.1    Tahara, T.2
  • 69
    • 31944439258 scopus 로고    scopus 로고
    • Kinetic Solvent Effects on Proton and Hydrogen Atom Transfers from Phenols. Similarities and Differences
    • Nielsen, M. F.; Ingold, K. U. Kinetic Solvent Effects on Proton and Hydrogen Atom Transfers from Phenols. Similarities and Differences J. Am. Chem. Soc. 2006, 128, 1172-1182 10.1021/ja0548081
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 1172-1182
    • Nielsen, M.F.1    Ingold, K.U.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.