Stuart A. Rice, Aaron R. Dinner's Advances in Chemical Physics, Volume 149 PDF

By Stuart A. Rice, Aaron R. Dinner

ISBN-10: 1118167937

ISBN-13: 9781118167939

ISBN-10: 1118180399

ISBN-13: 9781118180396

The Advances in Chemical Physics series?the innovative of study in chemical physics

The Advances in Chemical Physics sequence offers the chemical physics box with a discussion board for severe, authoritative reviews of advances in each quarter of the self-discipline. choked with state-of-the-art study mentioned in a cohesive demeanour no longer came upon somewhere else within the literature, every one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complicated graduate type dedicated to the research of chemical physics.

This quantity explores:

  • Quantum Dynamical Resonances in Chemical Reactions: From A + BC to Polyatomic platforms (Kopin Liu)

  • The Multiscale Coarse-Graining technique (Lanyuan Lu and Gregory A. Voth)

  • Molecular Solvation Dynamics from Inelastic X-ray Scattering Measurements (R.H. Coridan and G.C.L. Wong)

  • Polymers less than Confinement (M. Muthukumar)

  • Computational reviews of the homes of DNA-linked Nanomaterials (One-Sun Lee and George C. Schatz)

  • Nanopores: Single-Molecule Sensors of Nucleic Acid dependent Complexes (Amit Meller)

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A. J. Bray and M. A. Moore, Phys. Rev. , 49, 1545 (1982). A. Schmid, Phys. Rev. , 51, 1506 (1983). S. Chakravarty and A. Leggett, Phys. Rev. , 52, 5 (1984). S. A. Rice and P. Gaspard, Israel. J. , 30, 23 (1990). 76. M. Gruebele, Adv. Chem. , 114, 193 (2000). 77. J. Jortner and R. D. Levine, Israel J. , 30, 207 (1990). 78. 79. 80. 81. 82. K. K. Lenmann, G. Scoles, and B. H. Pate, Annu. Rev. Phys. , 45, 241 (1994). D. J. Nesbitt and R. W. Field, J. Phys. , 100, 12735 (1996). W. Shiu, J. J. Lin, and K.

Ellis Avenue, Chicago, IL 60637, USA CONTENTS I. II. Introduction Methodology A. Definition of a Consistent CG Model B. Calculation of a CG Force Field C. Basis Functions D. Numerical Algorithms E. Transferring CG Potentials Between Temperatures F. MS-CG for an Isothermal-Isobaric Ensemble G. Incorporating Other Force Fields H. Other Extensions III. Results A. One-Site CG Methanol B. One-Site CG Water C. Lipid Bilayer IV. Conclusion Acknowledgments References I. INTRODUCTION In the field of molecular dynamics simulations, the term “coarse-grained (CG) model” usually refers to a molecular model with fewer degrees of freedom than a conventional atomistic force field.

The finding is remarkable because calculating the multidimensional potential of mean force is a major challenge in statistical mechanics, and MS-CG is a practical way to compute the many-body potential of mean force as a function of the CG coordinates. Applications of MS-CG involve a number of molecular systems, from simple liquids to complex proteins [7, 8, 19–30]. For most studied systems, the CG molecular dynamics simulation trajectories show a structural consistency with the corresponding atomistic configurations.

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Advances in Chemical Physics, Volume 149 by Stuart A. Rice, Aaron R. Dinner


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