메뉴 건너뛰기




Volumn 119, Issue 21, 2015, Pages 6349-6356

Common features of extraordinary rate theories

Author keywords

[No Author keywords available]

Indexed keywords

RATE CONSTANTS;

EID: 84930633101     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b02547     Document Type: Article
Times cited : (55)

References (120)
  • 1
    • 84930647095 scopus 로고    scopus 로고
    • Trajectory Based Molecular Rare Event Simulations
    • Bolhuis, P. G.; Dellago, C. Trajectory Based Molecular Rare Event Simulations Rev. Comput. Chem. 2009, 27, 1-105
    • (2009) Rev. Comput. Chem. , vol.27 , pp. 1-105
    • Bolhuis, P.G.1    Dellago, C.2
  • 2
    • 78650372031 scopus 로고    scopus 로고
    • Recent Advances in Transition Path Sampling: Accurate Reaction Coordinates, Likelihood Maximization, and Diffusive Barrier Crossing Dynamics
    • Peters, B. Recent Advances in Transition Path Sampling: Accurate Reaction Coordinates, Likelihood Maximization, and Diffusive Barrier Crossing Dynamics Mol. Simul. 2010, 36, 1265-1281
    • (2010) Mol. Simul. , vol.36 , pp. 1265-1281
    • Peters, B.1
  • 3
    • 84897584803 scopus 로고    scopus 로고
    • Dynamical Rare Event Simulation Techniques for Equilibrium and Non-Equilibrium Systems
    • van Erp, T. S. Dynamical Rare Event Simulation Techniques for Equilibrium and Non-Equilibrium Systems Adv. Chem. Phys. 2012, 151, 27-60
    • (2012) Adv. Chem. Phys. , vol.151 , pp. 27-60
    • Van Erp, T.S.1
  • 4
    • 84892738066 scopus 로고    scopus 로고
    • Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
    • Klippenstein, S. J.; Pande, V. S.; Truhlar, D. G. Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances J. Am. Chem. Soc. 2013, 136, 528-546
    • (2013) J. Am. Chem. Soc. , vol.136 , pp. 528-546
    • Klippenstein, S.J.1    Pande, V.S.2    Truhlar, D.G.3
  • 5
    • 84927677034 scopus 로고    scopus 로고
    • Solute Precipitate Nucleation: A Review of Theory and Simulation Advances
    • Agarwal, V.; Peters, B. Solute Precipitate Nucleation: A Review of Theory and Simulation Advances Adv. Chem. Phys. 2013, 155, 97-159
    • (2013) Adv. Chem. Phys. , vol.155 , pp. 97-159
    • Agarwal, V.1    Peters, B.2
  • 6
    • 0022004980 scopus 로고
    • Electron Transfers in Chemistry and Biology
    • Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology Biochem. Biophys. Acta 1985, 811, 265-322
    • (1985) Biochem. Biophys. Acta , vol.811 , pp. 265-322
    • Marcus, R.A.1    Sutin, N.2
  • 7
    • 0000804930 scopus 로고
    • On the Reaction Velocity of Inversion of Cane Sugar by Acids
    • Arrhenius, S. A. On the Reaction Velocity of Inversion of Cane Sugar by Acids Z. Phys. Chem. 1889, 4, 226-237
    • (1889) Z. Phys. Chem. , vol.4 , pp. 226-237
    • Arrhenius, S.A.1
  • 9
    • 0000267310 scopus 로고
    • Versuch Einer Mathematischen Theorie der Koagulationskinetic Kolloider Losungen
    • von Smoluchowski, M. Versuch Einer Mathematischen Theorie Der Koagulationskinetic Kolloider Losungen Z. Phys. Chem. 1917, 92, 129-168
    • (1917) Z. Phys. Chem. , vol.92 , pp. 129-168
    • Von Smoluchowski, M.1
  • 10
    • 0000063775 scopus 로고
    • On the Equilibrium of Heterogeneous Substances
    • Gibbs, J. W. On the Equilibrium of Heterogeneous Substances Trans. Conn. Acad. Arts Sci. 1878, 3, 108-524
    • (1878) Trans. Conn. Acad. Arts Sci. , vol.3 , pp. 108-524
    • Gibbs, J.W.1
  • 11
    • 0000671585 scopus 로고
    • Keimbildung in Übersättigten Gebilden
    • Volmer, M.; Weber, A. Keimbildung in Übersättigten Gebilden Z. Phys. Chem. 1926, 119, 277-301
    • (1926) Z. Phys. Chem. , vol.119 , pp. 277-301
    • Volmer, M.1    Weber, A.2
  • 12
    • 84934935637 scopus 로고
    • Kinetische Behandlung der Keimbildung in Ubersattigten Dampfen
    • Becker, R.; Doring, W. Kinetische Behandlung Der Keimbildung in Ubersattigten Dampfen Ann. Phys. 1935, 416, 719-752
    • (1935) Ann. Phys. , vol.416 , pp. 719-752
    • Becker, R.1    Doring, W.2
  • 14
    • 2142746284 scopus 로고
    • The Activated Complex in Chemical Reactions
    • Eyring, H. The Activated Complex in Chemical Reactions J. Chem. Phys. 1935, 3, 107-115
    • (1935) J. Chem. Phys. , vol.3 , pp. 107-115
    • Eyring, H.1
  • 15
    • 36849129335 scopus 로고
    • The Absolute Rate of Reactions in Condensed Phases
    • Wynne-Jones, W. F. K.; Eyring, H. The Absolute Rate of Reactions in Condensed Phases J. Chem. Phys. 1935, 3, 492-502
    • (1935) J. Chem. Phys. , vol.3 , pp. 492-502
    • Wynne-Jones, W.F.K.1    Eyring, H.2
  • 16
    • 0002634919 scopus 로고
    • The Transition State Method
    • Wigner, E. The Transition State Method Trans. Faraday Soc. 1938, 34, 29-41
    • (1938) Trans. Faraday Soc. , vol.34 , pp. 29-41
    • Wigner, E.1
  • 17
    • 0034400897 scopus 로고    scopus 로고
    • Perspective on the Transition State Method
    • Garrett, B. C. Perspective on the Transition State Method Theor. Chem. Acc. 2001, 103, 200-204
    • (2001) Theor. Chem. Acc. , vol.103 , pp. 200-204
    • Garrett, B.C.1
  • 18
    • 0037599010 scopus 로고
    • Development of Transition-State Theory
    • Laidler, K. J.; King, M. C. Development of Transition-State Theory J. Phys. Chem. 1983, 87, 2657-2664
    • (1983) J. Phys. Chem. , vol.87 , pp. 2657-2664
    • Laidler, K.J.1    King, M.C.2
  • 19
    • 34547275473 scopus 로고
    • Brownian Motion in a Field of Force and the Diffusion Model of Chemical Reactions
    • Kramers, H. A. Brownian Motion in a Field of Force and the Diffusion Model of Chemical Reactions Physica A 1940, 7, 284-304
    • (1940) Physica A , vol.7 , pp. 284-304
    • Kramers, H.A.1
  • 20
    • 0347193736 scopus 로고
    • Reaction-Rate Theory: Fifty Years after Kramers
    • Hanggi, P.; Talkner, P.; Borkovec, M. Reaction-Rate Theory: Fifty Years after Kramers Rev. Mod. Phys. 1990, 62, 251-341
    • (1990) Rev. Mod. Phys. , vol.62 , pp. 251-341
    • Hanggi, P.1    Talkner, P.2    Borkovec, M.3
  • 21
    • 1142278753 scopus 로고
    • Unimolecular Dissociations and Free Radical Recombination Reactions
    • Marcus, R. A. Unimolecular Dissociations and Free Radical Recombination Reactions J. Chem. Phys. 1952, 20, 359-364
    • (1952) J. Chem. Phys. , vol.20 , pp. 359-364
    • Marcus, R.A.1
  • 22
    • 0011632583 scopus 로고
    • Dissociation and Isomerization of Vibrationally Excited Species. III
    • Marcus, R. A. Dissociation and Isomerization of Vibrationally Excited Species. III J. Chem. Phys. 1965, 43, 2658-2661
    • (1965) J. Chem. Phys. , vol.43 , pp. 2658-2661
    • Marcus, R.A.1
  • 23
    • 0000423962 scopus 로고    scopus 로고
    • Some Recent Advances and Remaining Questions Regarding Unimolecular Rate Theory
    • Hase, W. L. Some Recent Advances and Remaining Questions Regarding Unimolecular Rate Theory Acc. Chem. Res. 1998, 31, 659-665
    • (1998) Acc. Chem. Res. , vol.31 , pp. 659-665
    • Hase, W.L.1
  • 24
    • 0010884753 scopus 로고
    • On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. i
    • Marcus, R. A. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I J. Chem. Phys. 1956, 24, 966-978
    • (1956) J. Chem. Phys. , vol.24 , pp. 966-978
    • Marcus, R.A.1
  • 25
    • 0000495673 scopus 로고
    • The Velocity of Nucleus Formation in Supersaturated Vapors
    • Farkas, L. The Velocity of Nucleus Formation in Supersaturated Vapors Z. Phys. Chem. 1927, 175, 236-242
    • (1927) Z. Phys. Chem. , vol.175 , pp. 236-242
    • Farkas, L.1
  • 26
    • 0000327364 scopus 로고    scopus 로고
    • A Dimer Method for Finding Saddle Points on High Dimensional Potential Energy Surfaces Using only First Derivatives
    • Henkelman, G.; Jonsson, H. A Dimer Method for Finding Saddle Points on High Dimensional Potential Energy Surfaces Using Only First Derivatives J. Chem. Phys. 1999, 111, 7010-7022
    • (1999) J. Chem. Phys. , vol.111 , pp. 7010-7022
    • Henkelman, G.1    Jonsson, H.2
  • 27
    • 0034513054 scopus 로고    scopus 로고
    • A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths
    • Henkelman, G.; Uberaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901
    • (2000) J. Chem. Phys. , vol.113 , pp. 9901
    • Henkelman, G.1    Uberaga, B.P.2    Jonsson, H.3
  • 28
    • 0029254909 scopus 로고
    • Reversible Work Transition State Theory: Application to Dissociative Adsorption of Hydrogen
    • Mills, G.; Jonsson, H.; Schenter, G. K. Reversible Work Transition State Theory: Application to Dissociative Adsorption of Hydrogen Surf. Sci. 1995, 324, 305-337
    • (1995) Surf. Sci. , vol.324 , pp. 305-337
    • Mills, G.1    Jonsson, H.2    Schenter, G.K.3
  • 29
    • 0038003008 scopus 로고    scopus 로고
    • Biasing a Transition State Search to Locate Multiple Reaction Pathways
    • Peters, B.; Liang, W.-Z.; Bell, A. T.; Chakraborty, A. Biasing a Transition State Search to Locate Multiple Reaction Pathways J. Chem. Phys. 2003, 118, 9533-9541
    • (2003) J. Chem. Phys. , vol.118 , pp. 9533-9541
    • Peters, B.1    Liang, W.-Z.2    Bell, A.T.3    Chakraborty, A.4
  • 31
    • 0342929614 scopus 로고
    • Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling
    • Torrie, G. M.; Valleau, J. P. Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling J. Comput. Phys. 1977, 23, 187-199
    • (1977) J. Comput. Phys. , vol.23 , pp. 187-199
    • Torrie, G.M.1    Valleau, J.P.2
  • 32
    • 17444372741 scopus 로고    scopus 로고
    • Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?
    • Oberhofer, H.; Dellago, C.; Geissler, P. L. Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods? J. Phys. Chem. B 2005, 109, 6902-6915
    • (2005) J. Phys. Chem. B , vol.109 , pp. 6902-6915
    • Oberhofer, H.1    Dellago, C.2    Geissler, P.L.3
  • 33
    • 38349091489 scopus 로고    scopus 로고
    • Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
    • Barducci, A.; Bussi, G.; Parrinello, M. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method Phys. Rev. Lett. 2008, 100, 020603
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 020603
    • Barducci, A.1    Bussi, G.2    Parrinello, M.3
  • 34
    • 33745762636 scopus 로고    scopus 로고
    • A Temperature Accelerated Method for Sampling Free Energy and Determining Reaction Pathways in Rare Events Simulations
    • Maragliano, L.; Vanden-Eijnden, E. A Temperature Accelerated Method for Sampling Free Energy and Determining Reaction Pathways in Rare Events Simulations Chem. Phys. Lett. 2006, 426, 168-175
    • (2006) Chem. Phys. Lett. , vol.426 , pp. 168-175
    • Maragliano, L.1    Vanden-Eijnden, E.2
  • 35
    • 0002296942 scopus 로고
    • A New Algorithm for Monte Carlo Ising Spin Systems
    • Bortz, A. B.; Kalos, M. H.; Lebowitz, J. L. A New Algorithm for Monte Carlo Ising Spin Systems J. Comput. Phys. 1975, 18, 10-18
    • (1975) J. Comput. Phys. , vol.18 , pp. 10-18
    • Bortz, A.B.1    Kalos, M.H.2    Lebowitz, J.L.3
  • 36
    • 84877749614 scopus 로고    scopus 로고
    • Perspective: Stochastic Algorithms for Chemical Kinetics
    • Gillespie, D. T.; Hellander, A.; Petzold, L. R. Perspective: Stochastic Algorithms for Chemical Kinetics J. Chem. Phys. 2013, 138, 170901
    • (2013) J. Chem. Phys. , vol.138 , pp. 170901
    • Gillespie, D.T.1    Hellander, A.2    Petzold, L.R.3
  • 37
    • 33748374124 scopus 로고
    • Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation
    • Chandler, D. Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation J. Chem. Phys. 1978, 68, 2959-2970
    • (1978) J. Chem. Phys. , vol.68 , pp. 2959-2970
    • Chandler, D.1
  • 38
    • 0842265496 scopus 로고
    • Classical and Modern Methods in Reaction Rate Theory
    • Berne, B. J.; Borkovec, M.; Straub, J. E. Classical and Modern Methods in Reaction Rate Theory J. Phys. Chem. 1988, 92, 3711-3725
    • (1988) J. Phys. Chem. , vol.92 , pp. 3711-3725
    • Berne, B.J.1    Borkovec, M.2    Straub, J.E.3
  • 39
    • 51149217934 scopus 로고
    • The Stable States Picture of Chemical Reactions. II. Rate Constants for Condensed and Gas Phase Reaction Models
    • Grote, R. F.; Hynes, J. T. The Stable States Picture of Chemical Reactions. II. Rate Constants for Condensed and Gas Phase Reaction Models J. Chem. Phys. 1980, 73, 2715-2732
    • (1980) J. Chem. Phys. , vol.73 , pp. 2715-2732
    • Grote, R.F.1    Hynes, J.T.2
  • 40
    • 84926489846 scopus 로고    scopus 로고
    • Molecules in Motion: Chemical Reaction and Allied Dynamics in Solution and Elsewhere
    • Hynes, J. T. Molecules in Motion: Chemical Reaction and Allied Dynamics in Solution and Elsewhere Annu. Rev. Phys. Chem. 2015, 66, 1-20
    • (2015) Annu. Rev. Phys. Chem. , vol.66 , pp. 1-20
    • Hynes, J.T.1
  • 41
    • 84894147544 scopus 로고    scopus 로고
    • Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation
    • Mullen, R. G.; Shea, J.-E.; Peters, B. Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation J. Chem. Theory Comput. 2014, 10, 659-667
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 659-667
    • Mullen, R.G.1    Shea, J.-E.2    Peters, B.3
  • 42
    • 84894156207 scopus 로고    scopus 로고
    • Communication: An Existence Test for Dividing Surfaces without Recrossing
    • Mullen, R. G.; Shea, J.-E.; Peters, B. Communication: An Existence Test for Dividing Surfaces without Recrossing J. Chem. Phys. 2014, 140, 041104
    • (2014) J. Chem. Phys. , vol.140 , pp. 041104
    • Mullen, R.G.1    Shea, J.-E.2    Peters, B.3
  • 44
    • 4444242987 scopus 로고    scopus 로고
    • On the Calculation of Reaction Rate Constants in the Transition Path Ensemble
    • Dellago, C.; Bolhuis, P. G.; Chandler, D. On the Calculation of Reaction Rate Constants in the Transition Path Ensemble J. Chem. Phys. 1999, 110, 6617-6625
    • (1999) J. Chem. Phys. , vol.110 , pp. 6617-6625
    • Dellago, C.1    Bolhuis, P.G.2    Chandler, D.3
  • 45
    • 0036424048 scopus 로고    scopus 로고
    • Transition Path Sampling: Throwing Ropes over Rough Mountain Passes, in the Dark
    • Bolhuis, P. G.; Chandler, D.; Dellago, C.; Geissler, P. L. Transition Path Sampling: Throwing Ropes over Rough Mountain Passes, in the Dark Annu. Rev. Phys. Chem. 2002, 53, 291-318
    • (2002) Annu. Rev. Phys. Chem. , vol.53 , pp. 291-318
    • Bolhuis, P.G.1    Chandler, D.2    Dellago, C.3    Geissler, P.L.4
  • 46
    • 52349098579 scopus 로고    scopus 로고
    • Rare Events via Multiple Reaction Channels Sampled by Path Replica Exchange
    • Bolhuis, P. G. Rare Events via Multiple Reaction Channels Sampled by Path Replica Exchange J. Chem. Phys. 2008, 129, 114108
    • (2008) J. Chem. Phys. , vol.129 , pp. 114108
    • Bolhuis, P.G.1
  • 47
    • 33244459133 scopus 로고    scopus 로고
    • Simultaneous Computation of Free Energies and Kinetics of Rare Events
    • Moroni, D.; van Erp, T. S.; Bolhuis, P. G. Simultaneous Computation of Free Energies and Kinetics of Rare Events Phys. Rev. E 2005, 71, 056709
    • (2005) Phys. Rev. e , vol.71 , pp. 056709
    • Moroni, D.1    Van Erp, T.S.2    Bolhuis, P.G.3
  • 48
    • 34547363834 scopus 로고    scopus 로고
    • Reaction Rate Calculation by Parallel Path Swapping
    • van Erp, T. S. Reaction Rate Calculation by Parallel Path Swapping Phys. Rev. Lett. 2007, 98, 268301
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 268301
    • Van Erp, T.S.1
  • 49
    • 0038515443 scopus 로고    scopus 로고
    • A Novel Path Sampling Method for the Calculation of Rate Constants
    • van Erp, T. S.; Moroni, D.; Bolhuis, P. G. A Novel Path Sampling Method for the Calculation of Rate Constants J. Chem. Phys. 2003, 118, 7762-7774
    • (2003) J. Chem. Phys. , vol.118 , pp. 7762-7774
    • Van Erp, T.S.1    Moroni, D.2    Bolhuis, P.G.3
  • 50
    • 18144425774 scopus 로고    scopus 로고
    • Sampling Rare Switching Events in Biochemical Networks
    • Allen, R. J.; Warren, P. B.; Ten Wolde, P. R. Sampling Rare Switching Events in Biochemical Networks Phys. Rev. Lett. 2005, 94, 018104
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 018104
    • Allen, R.J.1    Warren, P.B.2    Ten Wolde, P.R.3
  • 51
    • 30744470375 scopus 로고    scopus 로고
    • Simulating Rare Events in Equilibrium or Non-Equilibrium Stochastic Systems
    • Allen, R. J.; Frenkel, D.; ten Wolde, P. R. Simulating Rare Events in Equilibrium or Non-Equilibrium Stochastic Systems J. Chem. Phys. 2006, 124, 024102
    • (2006) J. Chem. Phys. , vol.124 , pp. 024102
    • Allen, R.J.1    Frenkel, D.2    Ten Wolde, P.R.3
  • 52
    • 34547648612 scopus 로고    scopus 로고
    • Forward Flux Sampling-Type Schemes for Simulating Rare Events: Efficiency Analysis
    • Allen, R. J.; Frenkel, D.; ten Wolde, P. R. Forward Flux Sampling-Type Schemes for Simulating Rare Events: Efficiency Analysis J. Chem. Phys. 2006, 124, 194111
    • (2006) J. Chem. Phys. , vol.124 , pp. 194111
    • Allen, R.J.1    Frenkel, D.2    Ten Wolde, P.R.3
  • 55
    • 84875991078 scopus 로고    scopus 로고
    • Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions
    • Rohrdanz, M. A.; Zheng, W.; Clementi, C. Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions Annu. Rev. Phys. Chem. 2013, 64, 295-316
    • (2013) Annu. Rev. Phys. Chem. , vol.64 , pp. 295-316
    • Rohrdanz, M.A.1    Zheng, W.2    Clementi, C.3
  • 56
    • 84886690301 scopus 로고    scopus 로고
    • Rapid Exploration of Configuration Space with Diffusion-Map-Directed Molecular Dynamics
    • Zheng, W.; Rohrdanz, M. A.; Clementi, C. Rapid Exploration of Configuration Space with Diffusion-Map-Directed Molecular Dynamics J. Phys. Chem. B 2013, 117, 12769-12776
    • (2013) J. Phys. Chem. B , vol.117 , pp. 12769-12776
    • Zheng, W.1    Rohrdanz, M.A.2    Clementi, C.3
  • 57
    • 77950159292 scopus 로고    scopus 로고
    • Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models
    • Bowman, G. R.; Ensign, D. L.; Pande, V. S. Enhanced Modeling via Network Theory: Adaptive Sampling of Markov State Models J. Chem. Theory Comput. 2010, 6, 787-794
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 787-794
    • Bowman, G.R.1    Ensign, D.L.2    Pande, V.S.3
  • 58
    • 36849135911 scopus 로고
    • Statistical Theory of Condensation Phenomena
    • Frenkel, J. Statistical Theory of Condensation Phenomena J. Chem. Phys. 1939, 7, 200-201
    • (1939) J. Chem. Phys. , vol.7 , pp. 200-201
    • Frenkel, J.1
  • 59
    • 0001359168 scopus 로고
    • Theory of Nucleation and Condensation
    • Zeldovich, J. B. Theory of Nucleation and Condensation J. Exp. Theor. Phys. 1942, 12, 525-538
    • (1942) J. Exp. Theor. Phys. , vol.12 , pp. 525-538
    • Zeldovich, J.B.1
  • 60
    • 21144473420 scopus 로고
    • Electron Transfer Reactions
    • Marcus, R. A. Electron Transfer Reactions Rev. Mod. Phys. 1993, 65, 599-610
    • (1993) Rev. Mod. Phys. , vol.65 , pp. 599-610
    • Marcus, R.A.1
  • 61
    • 84863398744 scopus 로고    scopus 로고
    • Evaporation Rate of Water in Hydrophobic Confinement
    • Sharma, S.; Debenedetti, P. G. Evaporation Rate of Water in Hydrophobic Confinement Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 4365-4370
    • (2012) Proc. Natl. Acad. Sci. U.S.A. , vol.109 , pp. 4365-4370
    • Sharma, S.1    Debenedetti, P.G.2
  • 62
    • 7644226082 scopus 로고
    • Reaction Velocity in Ionic Systems
    • La Mer, V. K. Reaction Velocity in Ionic Systems Chem. Rev. 1932, 10, 179-212
    • (1932) Chem. Rev. , vol.10 , pp. 179-212
    • La Mer, V.K.1
  • 63
    • 0000932724 scopus 로고
    • Mechanistic Interpretation of pH-Rate Profiles
    • Loudon, G. M. Mechanistic Interpretation of pH-Rate Profiles J. Chem. Educ. 1991, 68, 973-984
    • (1991) J. Chem. Educ. , vol.68 , pp. 973-984
    • Loudon, G.M.1
  • 64
    • 84930678943 scopus 로고    scopus 로고
    • A Design Equation for Low Dosage Additives That Accelerate Nucleation
    • [Online early access]. DOI: Published Online: January 7
    • Poon, G. G.; Seritan, S.; Peters, B. A Design Equation for Low Dosage Additives That Accelerate Nucleation. Faraday Discuss. [Online early access]. DOI: 10.1039/C4FD00226A. Published Online: January 7, 2015.
    • (2015) Faraday Discuss.
    • Poon, G.G.1    Seritan, S.2    Peters, B.3
  • 65
    • 84891852506 scopus 로고    scopus 로고
    • Salting out the Polar Polymorph: Analysis by Alchemical Solvent Transformation
    • Duff, N.; Dahal, Y. R.; Schmit, J. D.; Peters, B. Salting out the Polar Polymorph: Analysis by Alchemical Solvent Transformation J. Chem. Phys. 2014, 140, 014501
    • (2014) J. Chem. Phys. , vol.140 , pp. 014501
    • Duff, N.1    Dahal, Y.R.2    Schmit, J.D.3    Peters, B.4
  • 66
    • 36849008128 scopus 로고    scopus 로고
    • Proton-Coupled Electron Transfer
    • Huynh, M. H. V.; Meyer, T. J. Proton-Coupled Electron Transfer Chem. Rev. 2007, 107, 5004-5064
    • (2007) Chem. Rev. , vol.107 , pp. 5004-5064
    • Huynh, M.H.V.1    Meyer, T.J.2
  • 67
    • 0040353151 scopus 로고
    • Exchange Reactions and Electron Transfer Reactions Including Isotopic Exchange. Theory of Oxidation-Reduction Reactions Involving Electron Transfer. Part 4.-A Statistical-Mechanical Basis for Treating Contributions from Solvent, Ligands, and Inert Salt
    • Marcus, R. A. Exchange Reactions and Electron Transfer Reactions Including Isotopic Exchange. Theory of Oxidation-Reduction Reactions Involving Electron Transfer. Part 4.-A Statistical-Mechanical Basis for Treating Contributions from Solvent, Ligands, and Inert Salt Discuss. Faraday Soc. 1960, 29, 21-31
    • (1960) Discuss. Faraday Soc. , vol.29 , pp. 21-31
    • Marcus, R.A.1
  • 68
    • 0001351509 scopus 로고
    • Activated Rate Processes in a Multidimensional Case: A New Solution of the Kramers Problem
    • Berezhkhovskii, A. M.; Zitserman, V. Y. Activated Rate Processes in a Multidimensional Case: A New Solution of the Kramers Problem Physica A 1990, 166, 585-621
    • (1990) Physica A , vol.166 , pp. 585-621
    • Berezhkhovskii, A.M.1    Zitserman, V.Y.2
  • 69
    • 33746255471 scopus 로고    scopus 로고
    • String Method in Collective Variables: Minimum Free Energy Paths and Isocommittor Surfaces
    • Maragliano, L.; Fischer, A.; Vanden-Eijnden, E.; Ciccotti, G. String Method in Collective Variables: Minimum Free Energy Paths and Isocommittor Surfaces J. Chem. Phys. 2006, 125, 024106
    • (2006) J. Chem. Phys. , vol.125 , pp. 024106
    • Maragliano, L.1    Fischer, A.2    Vanden-Eijnden, E.3    Ciccotti, G.4
  • 70
    • 84864247160 scopus 로고    scopus 로고
    • Characterization of a Dynamic String Method for the Construction of Transition Pathways in Molecular Reactions
    • Johnson, M. E.; Hummer, G. Characterization of a Dynamic String Method for the Construction of Transition Pathways in Molecular Reactions J. Phys. Chem. B 2012, 116, 8573-8583
    • (2012) J. Phys. Chem. B , vol.116 , pp. 8573-8583
    • Johnson, M.E.1    Hummer, G.2
  • 71
    • 31444452031 scopus 로고    scopus 로고
    • P Versus Q: Structural Reaction Coordinates Capture Protein Folding on Smooth Landscapes
    • Cho, S. S.; Levy, Y.; Wolynes, P. G. P Versus Q: Structural Reaction Coordinates Capture Protein Folding on Smooth Landscapes Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 586-591
    • (2006) Proc. Natl. Acad. Sci. U.S.A. , vol.103 , pp. 586-591
    • Cho, S.S.1    Levy, Y.2    Wolynes, P.G.3
  • 72
    • 18744387720 scopus 로고    scopus 로고
    • Reaction Coordinates and Rates from Transition Paths
    • Best, R. B.; Hummer, G. Reaction Coordinates and Rates from Transition Paths Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6732-6737
    • (2005) Proc. Natl. Acad. Sci. U.S.A. , vol.102 , pp. 6732-6737
    • Best, R.B.1    Hummer, G.2
  • 73
    • 0009586942 scopus 로고    scopus 로고
    • Understanding Protein Folding via Free-Energy Surfaces from Theory and Experiment
    • Dinner, A. R.; Sali, A.; Smith, L. J.; Dobson, C. M.; Karplus, M. Understanding Protein Folding via Free-Energy Surfaces from Theory and Experiment Trends Biochem. Sci. 2000, 25, 331-339
    • (2000) Trends Biochem. Sci. , vol.25 , pp. 331-339
    • Dinner, A.R.1    Sali, A.2    Smith, L.J.3    Dobson, C.M.4    Karplus, M.5
  • 74
    • 52949137003 scopus 로고    scopus 로고
    • Diffusive Reaction Dynamics on Invariant Free Energy Profiles
    • Krivov, S. V.; Karplus, M. Diffusive Reaction Dynamics on Invariant Free Energy Profiles Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 13841-13846
    • (2008) Proc. Natl. Acad. Sci. U.S.A. , vol.105 , pp. 13841-13846
    • Krivov, S.V.1    Karplus, M.2
  • 76
    • 70450255797 scopus 로고    scopus 로고
    • Constructing the Equilibrium Ensemble of Folding Pathways from Short Off-Equilibrium Simulations
    • Noe, F.; Schütte, C.; Vanden-Eijnden, E.; Reich, L.; Weikl, T. R. Constructing the Equilibrium Ensemble of Folding Pathways from Short Off-Equilibrium Simulations Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 19011-19016
    • (2009) Proc. Natl. Acad. Sci. U.S.A. , vol.106 , pp. 19011-19016
    • Noe, F.1    Schütte, C.2    Vanden-Eijnden, E.3    Reich, L.4    Weikl, T.R.5
  • 77
    • 66849091890 scopus 로고    scopus 로고
    • Reactive Flux and Folding Pathways in Network Models of Coarse-Grained Protein Dynamics
    • Berezhkhovskii, A. M.; Hummer, G.; Szabo, A. Reactive Flux and Folding Pathways in Network Models of Coarse-Grained Protein Dynamics J. Chem. Phys. 2009, 130, 205102
    • (2009) J. Chem. Phys. , vol.130 , pp. 205102
    • Berezhkhovskii, A.M.1    Hummer, G.2    Szabo, A.3
  • 78
    • 84872164266 scopus 로고    scopus 로고
    • On Reaction Coordinate Optimality
    • Krivov, S. V. On Reaction Coordinate Optimality J. Chem. Theory Comput. 2012, 9, 135-146
    • (2012) J. Chem. Theory Comput. , vol.9 , pp. 135-146
    • Krivov, S.V.1
  • 79
    • 84924067179 scopus 로고    scopus 로고
    • Systematic Characterization of Protein Folding Pathways Using Diffusion Maps: Application to Trp-Cage Miniprotein
    • Kim, S. B.; Dsilva, C. J.; Kevrekidis, I. G.; Debenedetti, P. G. Systematic Characterization of Protein Folding Pathways Using Diffusion Maps: Application to Trp-Cage Miniprotein J. Chem. Phys. 2015, 142, 085101
    • (2015) J. Chem. Phys. , vol.142 , pp. 085101
    • Kim, S.B.1    Dsilva, C.J.2    Kevrekidis, I.G.3    Debenedetti, P.G.4
  • 80
    • 44949178407 scopus 로고    scopus 로고
    • Coarse Master Equations for Peptide Folding Dynamics
    • Buchete, N.-V.; Hummer, G. Coarse Master Equations for Peptide Folding Dynamics J. Phys. Chem. B 2008, 112, 6057-6069
    • (2008) J. Phys. Chem. B , vol.112 , pp. 6057-6069
    • Buchete, N.-V.1    Hummer, G.2
  • 81
    • 84886655376 scopus 로고    scopus 로고
    • Diffusion Along the Splitting/Commitment Probability Reaction Coordinate
    • Berezhkovskii, A. M.; Szabo, A. Diffusion Along the Splitting/Commitment Probability Reaction Coordinate J. Phys. Chem. B 2013, 117, 13115-13119
    • (2013) J. Phys. Chem. B , vol.117 , pp. 13115-13119
    • Berezhkovskii, A.M.1    Szabo, A.2
  • 82
    • 70349291211 scopus 로고    scopus 로고
    • Transition Path Sampling and Forward Flux Sampling. Applications to Biological Systems
    • Escobedo, F. A.; Borrero, E. E.; Araque, J. C. Transition Path Sampling and Forward Flux Sampling. Applications to Biological Systems J. Phys.: Condens. Matter 2009, 21, 333101
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 333101
    • Escobedo, F.A.1    Borrero, E.E.2    Araque, J.C.3
  • 84
    • 84873526912 scopus 로고    scopus 로고
    • To Milliseconds and Beyond: Challenges in the Simulation of Protein Folding
    • Lane, T. J.; Shukla, D.; Beauchamp, K. A.; Pande, V. S. To Milliseconds and Beyond: Challenges in the Simulation of Protein Folding Curr. Opin. Struct. Biol. 2013, 23, 58-65
    • (2013) Curr. Opin. Struct. Biol. , vol.23 , pp. 58-65
    • Lane, T.J.1    Shukla, D.2    Beauchamp, K.A.3    Pande, V.S.4
  • 85
    • 84873639466 scopus 로고    scopus 로고
    • Reaction Coordinates, One-Dimensional Smoluchowski Equations, and a Test for Dynamical Self-Consistency
    • Peters, B.; Bolhuis, P. G.; Mullen, R. G.; Shea, J.-E. Reaction Coordinates, One-Dimensional Smoluchowski Equations, and a Test for Dynamical Self-Consistency J. Chem. Phys. 2013, 138, 054106
    • (2013) J. Chem. Phys. , vol.138 , pp. 054106
    • Peters, B.1    Bolhuis, P.G.2    Mullen, R.G.3    Shea, J.-E.4
  • 86
    • 77955920227 scopus 로고    scopus 로고
    • P(TP|q) Peak Maximization: Necessary but Not Sufficient for Reaction Coordinate Accuracy
    • Peters, B. p(TP|q) Peak Maximization: Necessary but Not Sufficient for Reaction Coordinate Accuracy Chem. Phys. Lett. 2010, 494, 100-103
    • (2010) Chem. Phys. Lett. , vol.494 , pp. 100-103
    • Peters, B.1
  • 87
    • 0043141259 scopus 로고
    • An Empirical Valence Bond Approach for Comparing Reactions in Solutions and in Enzymes
    • Warshel, A.; Weiss, R. M. An Empirical Valence Bond Approach for Comparing Reactions in Solutions and in Enzymes J. Am. Chem. Soc. 1980, 102, 6218-6226
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 6218-6226
    • Warshel, A.1    Weiss, R.M.2
  • 88
    • 0542375277 scopus 로고
    • An Empirical Valence Bond Model for Constructing Global Potential Energy Surfaces for Chemical Reactions of Polyatomic Molecular Systems
    • Chang, Y. T.; Miller, W. H. An Empirical Valence Bond Model for Constructing Global Potential Energy Surfaces for Chemical Reactions of Polyatomic Molecular Systems J. Phys. Chem. 1990, 94, 5884-5888
    • (1990) J. Phys. Chem. , vol.94 , pp. 5884-5888
    • Chang, Y.T.1    Miller, W.H.2
  • 89
    • 58149231354 scopus 로고    scopus 로고
    • Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach
    • Chakravorty, D. K.; Kumarasiri, M.; Soudackov, A. V.; Hammes-Schiffer, S. Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach J. Chem. Theory Comput. 2008, 4, 1974-1980
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1974-1980
    • Chakravorty, D.K.1    Kumarasiri, M.2    Soudackov, A.V.3    Hammes-Schiffer, S.4
  • 90
    • 0007836334 scopus 로고
    • Dynamics of Reactions in Polar Solvents. Semiclassical Trajectory Studies of Electron-Transfer and Proton-Transfer Reactions
    • Warshel, A. Dynamics of Reactions in Polar Solvents. Semiclassical Trajectory Studies of Electron-Transfer and Proton-Transfer Reactions J. Phys. Chem. 1982, 86, 2218-2224
    • (1982) J. Phys. Chem. , vol.86 , pp. 2218-2224
    • Warshel, A.1
  • 92
    • 17444412625 scopus 로고    scopus 로고
    • Numerical Calculation of the Rate of Crystal Nucleation in a Lennard-Jones System at Moderate Undercooling
    • ten Wolde, P. R.; Ruiz-Montero, M. J.; Frenkel, D. Numerical Calculation of the Rate of Crystal Nucleation in a Lennard-Jones System at Moderate Undercooling J. Chem. Phys. 1996, 104, 9932-9947
    • (1996) J. Chem. Phys. , vol.104 , pp. 9932-9947
    • Ten Wolde, P.R.1    Ruiz-Montero, M.J.2    Frenkel, D.3
  • 93
    • 84889599222 scopus 로고    scopus 로고
    • Optimising Reaction Coordinates for Crystallisation by Tuning the Crystallinity Definition
    • Jungblut, S.; Singraber, A.; Dellago, C. Optimising Reaction Coordinates for Crystallisation by Tuning the Crystallinity Definition Mol. Phys. 2013, 111, 3527-3533
    • (2013) Mol. Phys. , vol.111 , pp. 3527-3533
    • Jungblut, S.1    Singraber, A.2    Dellago, C.3
  • 94
    • 80054687260 scopus 로고    scopus 로고
    • Polymorph Specific RMSD Local Order Parameters for Molecular Crystals and Nuclei: Alpha-, Beta-, and Gamma-Glycine
    • Duff, N.; Peters, B. Polymorph Specific RMSD Local Order Parameters for Molecular Crystals and Nuclei: Alpha-, Beta-, and Gamma-Glycine J. Chem. Phys. 2011, 135, 134101
    • (2011) J. Chem. Phys. , vol.135 , pp. 134101
    • Duff, N.1    Peters, B.2
  • 95
    • 79957618385 scopus 로고    scopus 로고
    • Optimizing Nucleus Size Metrics for Liquid-Solid Nucleation from Transition Paths of near-Nanosecond Duration
    • Beckham, G. T.; Peters, B. Optimizing Nucleus Size Metrics for Liquid-Solid Nucleation from Transition Paths of near-Nanosecond Duration J. Phys. Chem. Lett. 2011, 2, 1133-1138
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 1133-1138
    • Beckham, G.T.1    Peters, B.2
  • 96
    • 79951794301 scopus 로고    scopus 로고
    • A General Set of Order Parameters for Molecular Crystals
    • Santiso, E. E.; Trout, B. L. A General Set of Order Parameters for Molecular Crystals J. Chem. Phys. 2011, 134, 064109
    • (2011) J. Chem. Phys. , vol.134 , pp. 064109
    • Santiso, E.E.1    Trout, B.L.2
  • 97
    • 0001374686 scopus 로고    scopus 로고
    • Kinetic Pathways of Ion Pair Dissociation in Water
    • Geissler, P. L.; Dellago, C.; Chandler, D. Kinetic Pathways of Ion Pair Dissociation in Water J. Phys. Chem. B 1999, 103, 3706-3710
    • (1999) J. Phys. Chem. B , vol.103 , pp. 3706-3710
    • Geissler, P.L.1    Dellago, C.2    Chandler, D.3
  • 98
    • 0344270866 scopus 로고    scopus 로고
    • Atomistic Understanding of Kinetic Pathways for Single Base-Pair Binding and Unbinding in DNA
    • Hagan, M. F.; Dinner, A. R.; Chandler, D.; Chakraborty, A. K. Atomistic Understanding of Kinetic Pathways for Single Base-Pair Binding and Unbinding in DNA Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 13922-13927
    • (2003) Proc. Natl. Acad. Sci. U.S.A. , vol.100 , pp. 13922-13927
    • Hagan, M.F.1    Dinner, A.R.2    Chandler, D.3    Chakraborty, A.K.4
  • 99
    • 67149143279 scopus 로고    scopus 로고
    • Variational Transition State Theory with Multidimensional Tunneling
    • Lipkowitz, K. B. Cundari, T. R. Wiley-VCH: Hoboken, NJ
    • Fernandez-Ramos, A.; Ellingson, B. A.; Garrett, B. C.; Truhlar, D. G. Variational Transition State Theory with Multidimensional Tunneling. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Cundari, T. R., Eds.; Wiley-VCH: Hoboken, NJ, 2007; Vol. 23, pp 125-232.
    • (2007) Reviews in Computational Chemistry , vol.23 , pp. 125-232
    • Fernandez-Ramos, A.1    Ellingson, B.A.2    Garrett, B.C.3    Truhlar, D.G.4
  • 100
    • 0000229401 scopus 로고
    • Variational Transition State Theory for Reactions in Condensed Phases
    • Pollak, E. Variational Transition State Theory for Reactions in Condensed Phases J. Chem. Phys. 1991, 95, 533-539
    • (1991) J. Chem. Phys. , vol.95 , pp. 533-539
    • Pollak, E.1
  • 101
    • 22944465793 scopus 로고    scopus 로고
    • One-Dimensional Reaction Coordinates for Diffusive Activated Rate Processes in Many Dimensions
    • Berezhkhovskii, A. M.; Szabo, A. One-Dimensional Reaction Coordinates for Diffusive Activated Rate Processes in Many Dimensions J. Chem. Phys. 2005, 122, 014503
    • (2005) J. Chem. Phys. , vol.122 , pp. 014503
    • Berezhkhovskii, A.M.1    Szabo, A.2
  • 102
    • 17544374740 scopus 로고    scopus 로고
    • Automatic Method for Identifying Reaction Coordinates in Complex Systems
    • Ma, A.; Dinner, A. R. Automatic Method for Identifying Reaction Coordinates in Complex Systems J. Phys. Chem. B 2005, 109, 6769-6779
    • (2005) J. Phys. Chem. B , vol.109 , pp. 6769-6779
    • Ma, A.1    Dinner, A.R.2
  • 103
    • 33746899725 scopus 로고    scopus 로고
    • Obtaining Reaction Coordinates by Likelihood Maximization
    • Peters, B.; Trout, B. L. Obtaining Reaction Coordinates by Likelihood Maximization J. Chem. Phys. 2006, 125, 054108
    • (2006) J. Chem. Phys. , vol.125 , pp. 054108
    • Peters, B.1    Trout, B.L.2
  • 104
    • 81755180539 scopus 로고    scopus 로고
    • On the Relation between Projections of the Reweighted Path Ensemble
    • Bolhuis, P. G.; Lechner, W. On the Relation between Projections of the Reweighted Path Ensemble J. Stat. Phys. 2011, 145, 841-859
    • (2011) J. Stat. Phys. , vol.145 , pp. 841-859
    • Bolhuis, P.G.1    Lechner, W.2
  • 105
    • 78650659172 scopus 로고    scopus 로고
    • Nonlinear Reaction Coordinate Analysis in the Reweighted Path Ensemble
    • Lechner, W.; Rogal, J.; Juraszek, J.; Ensing, B.; Bolhuis, P. G. Nonlinear Reaction Coordinate Analysis in the Reweighted Path Ensemble J. Chem. Phys. 2010, 133, 174110
    • (2010) J. Chem. Phys. , vol.133 , pp. 174110
    • Lechner, W.1    Rogal, J.2    Juraszek, J.3    Ensing, B.4    Bolhuis, P.G.5
  • 106
    • 84869091823 scopus 로고    scopus 로고
    • Inertial Likelihood Maximization for Reaction Coordinates with High Transmission Coefficients
    • Peters, B. Inertial Likelihood Maximization for Reaction Coordinates with High Transmission Coefficients Chem. Phys. Lett. 2012, 554, 248-253
    • (2012) Chem. Phys. Lett. , vol.554 , pp. 248-253
    • Peters, B.1
  • 107
    • 34547354279 scopus 로고    scopus 로고
    • Extensions to the Likelihood Maximization Approach for Finding Reaction Coordinates
    • Peters, B.; Beckham, G. T.; Trout, B. L. Extensions to the Likelihood Maximization Approach for Finding Reaction Coordinates J. Chem. Phys. 2007, 127, 034109
    • (2007) J. Chem. Phys. , vol.127 , pp. 034109
    • Peters, B.1    Beckham, G.T.2    Trout, B.L.3
  • 108
    • 36048956703 scopus 로고    scopus 로고
    • Reaction Coordinates and Transition Pathways of Rare Events via Forward Flux Sampling
    • Borrero, E. E.; Escobedo, F. A. Reaction Coordinates and Transition Pathways of Rare Events via Forward Flux Sampling J. Chem. Phys. 2007, 127, 164101
    • (2007) J. Chem. Phys. , vol.127 , pp. 164101
    • Borrero, E.E.1    Escobedo, F.A.2
  • 109
    • 0037439656 scopus 로고    scopus 로고
    • Transition Path Sampling on Diffusive Barriers
    • Bolhuis, P. G. Transition Path Sampling on Diffusive Barriers J. Phys.: Condens. Matter 2003, 15, S113-S120
    • (2003) J. Phys.: Condens. Matter , vol.15 , pp. 113-S120
    • Bolhuis, P.G.1
  • 110
    • 56849114069 scopus 로고    scopus 로고
    • Precision Shooting: Sampling Long Transition Pathways
    • Grunwald, M.; Dellago, C.; Geissler, P. L. Precision Shooting: Sampling Long Transition Pathways J. Chem. Phys. 2008, 129, 194101
    • (2008) J. Chem. Phys. , vol.129 , pp. 194101
    • Grunwald, M.1    Dellago, C.2    Geissler, P.L.3
  • 111
    • 84866068330 scopus 로고    scopus 로고
    • Transition Path Sampling for Discrete Master Equations with Absorbing States
    • Eidelson, N.; Peters, B. Transition Path Sampling for Discrete Master Equations with Absorbing States J. Chem. Phys. 2012, 137, 094106
    • (2012) J. Chem. Phys. , vol.137 , pp. 094106
    • Eidelson, N.1    Peters, B.2
  • 112
    • 34548681436 scopus 로고    scopus 로고
    • Path Ensembles and Path Sampling in Nonequilibrium Stochastic Systems
    • Harland, B.; Sun, S. X. Path Ensembles and Path Sampling in Nonequilibrium Stochastic Systems J. Chem. Phys. 2007, 127, 104103
    • (2007) J. Chem. Phys. , vol.127 , pp. 104103
    • Harland, B.1    Sun, S.X.2
  • 113
    • 84931260710 scopus 로고    scopus 로고
    • Easy Transition Path Sampling: Variable Length Aimless Shooting and Permutation Shooting
    • DOI
    • Mullen, R. G.; Shea, J.-E.; Peters, B. G. Easy Transition Path Sampling: Variable Length Aimless Shooting and Permutation Shooting. J. Chem. Theory Comput., DOI: 10.1021/acs.jctc.5b00032.
    • J. Chem. Theory Comput.
    • Mullen, R.G.1    Shea, J.-E.2    Peters, B.G.3
  • 114
    • 84903362810 scopus 로고    scopus 로고
    • Adaptive Single Replica Multiple State Transition Interface Sampling
    • Du, W.-N.; Bolhuis, P. G. Adaptive Single Replica Multiple State Transition Interface Sampling J. Chem. Phys. 2013, 139, 044105
    • (2013) J. Chem. Phys. , vol.139 , pp. 044105
    • Du, W.-N.1    Bolhuis, P.G.2
  • 115
    • 84869169225 scopus 로고    scopus 로고
    • Toward the Mechanism of Ionic Dissociation in Water
    • Ballard, A. J.; Dellago, C. Toward the Mechanism of Ionic Dissociation in Water J. Phys. Chem. B 2012, 116, 13490-13497
    • (2012) J. Phys. Chem. B , vol.116 , pp. 13490-13497
    • Ballard, A.J.1    Dellago, C.2
  • 116
    • 33846071499 scopus 로고    scopus 로고
    • Using the Histogram Test to Quantify Reaction Coordinate Error
    • Peters, B. Using the Histogram Test to Quantify Reaction Coordinate Error J. Chem. Phys. 2006, 125, 241101
    • (2006) J. Chem. Phys. , vol.125 , pp. 241101
    • Peters, B.1
  • 117
    • 58149146888 scopus 로고    scopus 로고
    • Rate Constant and Reaction Coordinate of Trp-Cage Folding in Explicit Water
    • Juraszek, J.; Bolhuis, P. G. Rate Constant and Reaction Coordinate of Trp-Cage Folding in Explicit Water Biophys. J. 2008, 95, 4246-4257
    • (2008) Biophys. J. , vol.95 , pp. 4246-4257
    • Juraszek, J.1    Bolhuis, P.G.2
  • 118
    • 77249114204 scopus 로고    scopus 로고
    • Predicting the Reaction Coordinates of Millisecond Light-Induced Conformational Changes in Photoactive Yellow Protein
    • Vreede, J.; Juraszek, J.; Bolhuis, P. G. Predicting the Reaction Coordinates of Millisecond Light-Induced Conformational Changes in Photoactive Yellow Protein Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 2397-2402
    • (2010) Proc. Natl. Acad. Sci. U.S.A. , vol.107 , pp. 2397-2402
    • Vreede, J.1    Juraszek, J.2    Bolhuis, P.G.3
  • 119
    • 84859551481 scopus 로고    scopus 로고
    • Transition Path Sampling of Protein Conformational Changes
    • Juraszek, J.; Vreede, J.; Bolhuis, P. G. Transition Path Sampling of Protein Conformational Changes Chem. Phys. 2012, 396, 30-44
    • (2012) Chem. Phys. , vol.396 , pp. 30-44
    • Juraszek, J.1    Vreede, J.2    Bolhuis, P.G.3
  • 120
    • 84867021070 scopus 로고    scopus 로고
    • Electron Transfer Theory and Its Inception
    • Marcus, R. A. Electron Transfer Theory and Its Inception Phys. Chem. Chem. Phys. 2012, 14, 13729-13730
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 13729-13730
    • Marcus, R.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.