| 1582 |
|
|
| 1583 |
|
@Article{venable00, |
| 1584 |
|
author = {R.~M. Venable and B.~R. Brooks and R.~W. Pastor}, |
| 1585 |
< |
title = {MOlecular dynamics simulations of gel ($L_{\betaI}$) phase lipid bilayers in constant pressure and constant surface area ensembles}, |
| 1585 |
> |
title = {Molecular dynamics simulations of gel ($L_{\beta I}$) phase lipid bilayers in constant pressure and constant surface area ensembles}, |
| 1586 |
|
journal = jcp, |
| 1587 |
|
year = 2000, |
| 1588 |
|
volume = 112, |
| 1592 |
|
|
| 1593 |
|
@Article{lindahl00, |
| 1594 |
|
author = {E. Lindahl and O. Edholm}, |
| 1595 |
< |
title = {Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamicxs simulations}, |
| 1595 |
> |
title = {Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations}, |
| 1596 |
|
journal = {Biophysical Journal}, |
| 1597 |
|
year = 2000, |
| 1598 |
|
volume = 79, |
| 1659 |
|
year = 2000, |
| 1660 |
|
volume = 79, |
| 1661 |
|
pages = {426-433} |
| 1662 |
+ |
} |
| 1663 |
+ |
|
| 1664 |
+ |
@Article{metropolis:1949, |
| 1665 |
+ |
author = {N. Metropolis and S. Ulam}, |
| 1666 |
+ |
title = {The Monte Carlo Method}, |
| 1667 |
+ |
journal = {J. Am. Stat. Ass.}, |
| 1668 |
+ |
year = 1949, |
| 1669 |
+ |
volume = 44, |
| 1670 |
+ |
pages = {335-341} |
| 1671 |
|
} |
| 1672 |
|
|
| 1673 |
+ |
@Article{metropolis:1953, |
| 1674 |
+ |
author = {N. Metropolis and A.~W. Rosenbluth and M.~N. Rosenbluth and A.~H. Teller and E. Teller}, |
| 1675 |
+ |
title = {Equation of State Calculations by Fast Computing Machines}, |
| 1676 |
+ |
journal = {J. Chem. Phys.}, |
| 1677 |
+ |
year = 1953, |
| 1678 |
+ |
volume = 21, |
| 1679 |
+ |
pages = {1087-1092} |
| 1680 |
+ |
} |
| 1681 |
+ |
|
| 1682 |
+ |
@Article{born:1912, |
| 1683 |
+ |
author = {M. Born and Th. Von~Karman}, |
| 1684 |
+ |
title = {Uber Schwingungen in Raumgittern}, |
| 1685 |
+ |
journal = {Physik Z.}, |
| 1686 |
+ |
year = 1912, |
| 1687 |
+ |
volume = 13, |
| 1688 |
+ |
number = {297-309} |
| 1689 |
+ |
} |
| 1690 |
+ |
|
| 1691 |
+ |
@Book{chandler:1987, |
| 1692 |
+ |
author = {David Chandler}, |
| 1693 |
+ |
title = {Introduction to Modern Statistical Mechanics}, |
| 1694 |
+ |
publisher = {Oxford University Press}, |
| 1695 |
+ |
year = 1987 |
| 1696 |
+ |
} |
| 1697 |
+ |
|
| 1698 |
+ |
|
| 1699 |
+ |
@Article{pearlman:1995, |
| 1700 |
+ |
author = {David~A. Pearlman and David~A. Case and James~W. Caldwell and Wilson~S. Ross and Thomas~E. Cheatham~III and Steve DeBolt and David Ferguson and George Seibel and Peter Kollman}, |
| 1701 |
+ |
title = {{\sc 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}, |
| 1702 |
+ |
journal = {Computer Physics Communications}, |
| 1703 |
+ |
year = 1995, |
| 1704 |
+ |
volume = 91, |
| 1705 |
+ |
pages = {1-41} |
| 1706 |
+ |
} |
| 1707 |
+ |
|
| 1708 |
+ |
@Book{Goldstein01, |
| 1709 |
+ |
author = {H. Goldstein and C. Poole and J. Safko}, |
| 1710 |
+ |
title = {Classical Mechanics}, |
| 1711 |
+ |
publisher = {Addison Wesley}, |
| 1712 |
+ |
year = 2001, |
| 1713 |
+ |
address = {San Francisco}, |
| 1714 |
+ |
edition = {3rd} |
| 1715 |
+ |
} |
| 1716 |
+ |
|
| 1717 |
+ |
@Article{Gezelter04, |
| 1718 |
+ |
author = {C.~J. Fennell and J.~D. Gezelter}, |
| 1719 |
+ |
title = {On the temperature dependent properties of the soft sticky |
| 1720 |
+ |
dipole (SSD) and related single point water models}, |
| 1721 |
+ |
journal = {Submitted for Publication}, |
| 1722 |
+ |
year = 2004, |
| 1723 |
+ |
volume = ?, |
| 1724 |
+ |
pages = {?}, |
| 1725 |
+ |
} |
| 1726 |
+ |
|
| 1727 |
+ |
@Article{Bratko85, |
| 1728 |
+ |
author = {D. Bratko and L. Blum and A. Luzar}, |
| 1729 |
+ |
title = {A simple model for the intermolecular potential of water}, |
| 1730 |
+ |
journal = jcp, |
| 1731 |
+ |
year = 1985, |
| 1732 |
+ |
volume = 83, |
| 1733 |
+ |
number = 12, |
| 1734 |
+ |
pages = {6367-6370} |
| 1735 |
+ |
} |
| 1736 |
+ |
|
| 1737 |
+ |
@Article{Bratko95, |
| 1738 |
+ |
author = {L. Blum and F. Vericat and D. Bratko}, |
| 1739 |
+ |
title = {Towards an analytical model of water: The octupolar model}, |
| 1740 |
+ |
journal = jcp, |
| 1741 |
+ |
year = 1995, |
| 1742 |
+ |
volume = 102, |
| 1743 |
+ |
number = 3, |
| 1744 |
+ |
pages = {1461-1462} |
| 1745 |
+ |
} |
| 1746 |
+ |
|
| 1747 |
+ |
@Article{Ichiye03, |
| 1748 |
+ |
author = {M.-L. Tan and J.~T. Fischer and A. Chandra and B.~R. Brooks |
| 1749 |
+ |
and T. Ichiye}, |
| 1750 |
+ |
title = {A temperature of maximum density in soft sticky dipole |
| 1751 |
+ |
water}, |
| 1752 |
+ |
journal = cpl, |
| 1753 |
+ |
year = 2003, |
| 1754 |
+ |
volume = 376, |
| 1755 |
+ |
pages = {646-652}, |
| 1756 |
+ |
} |
| 1757 |
+ |
|
| 1758 |
+ |
|
| 1759 |
+ |
@Article{Soper86, |
| 1760 |
+ |
author = {A.~K. Soper and M.~G. Phillips}, |
| 1761 |
+ |
title = {A new determination of the structure of water at 298K}, |
| 1762 |
+ |
journal = cp, |
| 1763 |
+ |
year = 1986, |
| 1764 |
+ |
volume = 107, |
| 1765 |
+ |
number = 1, |
| 1766 |
+ |
pages = {47-60}, |
| 1767 |
+ |
} |
| 1768 |
+ |
|
| 1769 |
+ |
@Article{plimpton95, |
| 1770 |
+ |
author = {S. Plimpton}, |
| 1771 |
+ |
title = {Fast Parallel Algorithms for Short-Range Molecular Dymanics}, |
| 1772 |
+ |
journal = jcompp, |
| 1773 |
+ |
year = 1995, |
| 1774 |
+ |
volume = 117, |
| 1775 |
+ |
pages = {1-19} |
| 1776 |
+ |
} |
| 1777 |
+ |
|
| 1778 |
+ |
@Article{plimpton93, |
| 1779 |
+ |
author = {S.~J. Plimpton and B.~A. Hendrickson}, |
| 1780 |
+ |
title = {Parallel Molecular Dynamics with the Embedded Atom Method}, |
| 1781 |
+ |
journal = {MRS Proceedings}, |
| 1782 |
+ |
year = 1993, |
| 1783 |
+ |
volume = 291, |
| 1784 |
+ |
pages = 37 |
| 1785 |
+ |
} |
| 1786 |
+ |
|
| 1787 |
+ |
|
| 1788 |
+ |
@Article{Ercolessi02, |
| 1789 |
+ |
author = {U. Tartaglino and E. Tosatti and D. Passerone and F. Ercolessi}, |
| 1790 |
+ |
title = {Bending strain-driven modification of surface resconstructions: Au(111)}, |
| 1791 |
+ |
journal = prb, |
| 1792 |
+ |
year = 2002, |
| 1793 |
+ |
volume = 65, |
| 1794 |
+ |
pages = 241406 |
| 1795 |
+ |
} |
| 1796 |
+ |
|
| 1797 |
+ |
@Article{Ercolessi88, |
| 1798 |
+ |
author = {F. Ercolessi and M. Parrinello and E. Tosatti}, |
| 1799 |
+ |
title = {Simulation of Gold in the Glue Model.}, |
| 1800 |
+ |
journal = {Philosophical Magazine A}, |
| 1801 |
+ |
year = 1988, |
| 1802 |
+ |
volume = 58, |
| 1803 |
+ |
pages = {213-226} |
| 1804 |
+ |
} |
| 1805 |
+ |
|
| 1806 |
+ |
@Article{Finnis84, |
| 1807 |
+ |
author = {M.~W Finnis and J.~E. Sinclair }, |
| 1808 |
+ |
title = {A Simple Empirical N-Body Potential for Transition-Metals}, |
| 1809 |
+ |
journal = {Phil. Mag. A}, |
| 1810 |
+ |
year = 1984, |
| 1811 |
+ |
volume = 50, |
| 1812 |
+ |
pages = {45-55} |
| 1813 |
+ |
} |
| 1814 |
+ |
|
| 1815 |
+ |
@Article{FBD86, |
| 1816 |
+ |
author = {S.~M. Foiles and M.~I. Baskes and M.~S. Daw}, |
| 1817 |
+ |
title = {Embedded-atom-method functions for the fcc metals |
| 1818 |
+ |
Cu, Ag, Au,Ni,Pd,Pt, and their alloys}, |
| 1819 |
+ |
journal = prb, |
| 1820 |
+ |
year = 1986, |
| 1821 |
+ |
volume = 33, |
| 1822 |
+ |
number = 12, |
| 1823 |
+ |
pages = 7983 |
| 1824 |
+ |
} |
| 1825 |
+ |
|
| 1826 |
+ |
@Article{johnson89, |
| 1827 |
+ |
author = {R.~A. Johnson}, |
| 1828 |
+ |
title = {Alloy models with the embedded-atom method}, |
| 1829 |
+ |
journal = prb, |
| 1830 |
+ |
year = 1989, |
| 1831 |
+ |
volume = 39, |
| 1832 |
+ |
number = 17, |
| 1833 |
+ |
pages = 12554 |
| 1834 |
+ |
} |
| 1835 |
+ |
|
| 1836 |
+ |
@Article{Laird97, |
| 1837 |
+ |
author = {A. Kol and B.~B. Laird and B.~J. Leimkuhler}, |
| 1838 |
+ |
title = {A symplectic method for rigid-body molecular simulation}, |
| 1839 |
+ |
journal = jcp, |
| 1840 |
+ |
year = 1997, |
| 1841 |
+ |
volume = 107, |
| 1842 |
+ |
number = 7, |
| 1843 |
+ |
pages = {2580-2588} |
| 1844 |
+ |
} |
| 1845 |
+ |
|
| 1846 |
+ |
|
| 1847 |
+ |
@Article{hoover85, |
| 1848 |
+ |
author = {W.~G. Hoover}, |
| 1849 |
+ |
title = {Canonical dynamics: Equilibrium phase-space distributions}, |
| 1850 |
+ |
journal = pra, |
| 1851 |
+ |
year = 1985, |
| 1852 |
+ |
volume = 31, |
| 1853 |
+ |
pages = 1695 |
| 1854 |
+ |
} |
| 1855 |
+ |
|
| 1856 |
+ |
@Article{Roux91, |
| 1857 |
+ |
author = {B. Roux and M. Karplus}, |
| 1858 |
+ |
title = {Ion transport in a Gramicidn-like channel: dynamics and mobility}, |
| 1859 |
+ |
journal = jpc, |
| 1860 |
+ |
year = 1991, |
| 1861 |
+ |
volume = 95, |
| 1862 |
+ |
number = 15, |
| 1863 |
+ |
pages = {4856-4868} |
| 1864 |
+ |
} |
| 1865 |
+ |
|
| 1866 |
+ |
|
| 1867 |
+ |
@Article{Marrink94, |
| 1868 |
+ |
author = {S.~J Marrink and H.~J.~C. Berendsen}, |
| 1869 |
+ |
title = {Simulation of water transport through a lipid membrane}, |
| 1870 |
+ |
journal = jpc, |
| 1871 |
+ |
year = 1994, |
| 1872 |
+ |
volume = 98, |
| 1873 |
+ |
number = 15, |
| 1874 |
+ |
pages = {4155-4168} |
| 1875 |
+ |
} |
| 1876 |
+ |
|
| 1877 |
+ |
|
| 1878 |
+ |
@Article{Daw89, |
| 1879 |
+ |
author = {Murray~S. Daw}, |
| 1880 |
+ |
title = {Model of metallic cohesion: The embedded-atom method}, |
| 1881 |
+ |
journal = {Physical Review B}, |
| 1882 |
+ |
year = 1989, |
| 1883 |
+ |
volume = 39, |
| 1884 |
+ |
pages = {7441-7452} |
| 1885 |
+ |
} |
| 1886 |
+ |
|
| 1887 |
+ |
@InBook{voter, |
| 1888 |
+ |
author = {A.~F. Voter}, |
| 1889 |
+ |
editor = {J.~H. Westbrook and R.~L. Fleischer}, |
| 1890 |
+ |
title = {Intermetallic Compounds: Principles and Practice}, |
| 1891 |
+ |
chapter = 4, |
| 1892 |
+ |
publisher = {John Wiley and Sons Ltd}, |
| 1893 |
+ |
year = 1995, |
| 1894 |
+ |
volume = 1, |
| 1895 |
+ |
pages = 77 |
| 1896 |
+ |
} |
| 1897 |
+ |
|
| 1898 |
+ |
@Article{marrink:2002, |
| 1899 |
+ |
author = {S.~J. Marrink and D.~P. Teileman}, |
| 1900 |
+ |
title = {Molecular Dynamics Simulation of Spontaneous Membrane Fusion during a Cubic-Hexagonal Phase Transition}, |
| 1901 |
+ |
journal = {Biophysical Journal}, |
| 1902 |
+ |
year = 2002, |
| 1903 |
+ |
volume = 83, |
| 1904 |
+ |
pages = {2386-2392} |
| 1905 |
+ |
} |
| 1906 |
+ |
|
| 1907 |
+ |
@Article{sum:2003, |
| 1908 |
+ |
author = {A.~K. Sum and J.~J. de~Pablo}, |
| 1909 |
+ |
title = {Molecular Simulation Study on the influence of Dimethylsulfoxide on the structure of Phospholipid Bilayers}, |
| 1910 |
+ |
journal = {Biophysical Journal}, |
| 1911 |
+ |
year = 2003, |
| 1912 |
+ |
volume = 85, |
| 1913 |
+ |
pages = {3636-3645} |
| 1914 |
+ |
} |
| 1915 |
+ |
|
| 1916 |
+ |
@Article{gomez:2003, |
| 1917 |
+ |
author = {J.~D. Faraldo-Gomez and G.~R. Smith and M.~S.P. Sansom}, |
| 1918 |
+ |
title = {Setting up and optimization of membrane protein simulations}, |
| 1919 |
+ |
journal = {Eur. Biophys. J.}, |
| 1920 |
+ |
year = 2002, |
| 1921 |
+ |
volume = 31, |
| 1922 |
+ |
pages = {217-227} |
| 1923 |
+ |
} |
| 1924 |
+ |
|
| 1925 |
+ |
|
| 1926 |
+ |
@Article{smondyrev:1999, |
| 1927 |
+ |
author = {A.~M. Smondyrev and M.~L. Berkowitz}, |
| 1928 |
+ |
title = {Molecular Dynamics Simulation of DPPC Bilayer in DMSO}, |
| 1929 |
+ |
journal = {Biophysical Journal}, |
| 1930 |
+ |
year = 1999, |
| 1931 |
+ |
volume = 76, |
| 1932 |
+ |
pages = {2472-2478} |
| 1933 |
+ |
} |
| 1934 |
+ |
|
| 1935 |
+ |
@Article{nina:2002, |
| 1936 |
+ |
author = {M. Nina and T. Simonson}, |
| 1937 |
+ |
title = {Molecular Dynamics of the $\text{tRNA}^{\text{Ala}}$ Acceptor Stem: Comparison between Continuum Reaction Field and Particle-Mesh Ewald Electrostatic Treatments}, |
| 1938 |
+ |
journal = {J. Phys. Chem. B}, |
| 1939 |
+ |
year = 2002, |
| 1940 |
+ |
volume = 106, |
| 1941 |
+ |
pages = {3696-3705} |
| 1942 |
+ |
} |
| 1943 |
+ |
|
| 1944 |
+ |
@Article{norberg:2000, |
| 1945 |
+ |
author = {J. Norberg and L. Nilsson}, |
| 1946 |
+ |
title = {On the truncation od Long-Range Electrostatic Interactions in DNA}, |
| 1947 |
+ |
journal = {Biophysical Journal}, |
| 1948 |
+ |
year = 2000, |
| 1949 |
+ |
volume = 79, |
| 1950 |
+ |
pages = {1537-1553} |
| 1951 |
+ |
} |
| 1952 |
+ |
|
| 1953 |
+ |
@Article{patra:2003, |
| 1954 |
+ |
author = {M. Patra and M. Karttunen and M.~T. Hyv\"{o}nen and E. Falk and P. Lindqvist and I. Vattulainen}, |
| 1955 |
+ |
title = {Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts Due to Truncating Electrostatic Interactions}, |
| 1956 |
+ |
journal = {Biophysical Journal}, |
| 1957 |
+ |
year = 2003, |
| 1958 |
+ |
volume = 84, |
| 1959 |
+ |
pages = {3636-3645} |
| 1960 |
+ |
} |
| 1961 |
+ |
|
| 1962 |
+ |
@Article{marrink04, |
| 1963 |
+ |
author = {S.~J. Marrink and A.~H. de~Vries and A.~E. Mark}, |
| 1964 |
+ |
title = {Coarse Grained Model for Semiquantitative Lipid Simulations}, |
| 1965 |
+ |
journal = {J. Phys. Chem. B}, |
| 1966 |
+ |
year = 2004, |
| 1967 |
+ |
volume = 108, |
| 1968 |
+ |
pages = {750-760} |
| 1969 |
+ |
} |
| 1970 |
+ |
|
| 1971 |
+ |
@Article{andersen83, |
| 1972 |
+ |
author = {H.~C. Andersen}, |
| 1973 |
+ |
title = {Rattle: A Velocity Version of the Shake Algorithm for Molecular Dynamics Calculations}, |
| 1974 |
+ |
journal = {Journal of Computational Physics}, |
| 1975 |
+ |
year = 1983, |
| 1976 |
+ |
volume = 52, |
| 1977 |
+ |
pages = {24-34} |
| 1978 |
+ |
} |
| 1979 |
+ |
|
| 1980 |
+ |
@Article{hura00, |
| 1981 |
+ |
author = {G. Hura and J.~M. Sorenson and R.~M. Glaeser and T. Head-Gordon}, |
| 1982 |
+ |
title = {A high-quality x-ray scattering experiment on liquid water at ambient conditions}, |
| 1983 |
+ |
journal = {J. Chem. Phys.}, |
| 1984 |
+ |
year = 2000, |
| 1985 |
+ |
volume = 113, |
| 1986 |
+ |
pages = {9140-9148} |
| 1987 |
+ |
} |
| 1988 |
+ |
|
| 1989 |
+ |
|
| 1990 |
+ |
@Article{ryckaert77, |
| 1991 |
+ |
author = {J.~P. Ryckaert and G. Ciccotti and H.~J.~C. Berendsen}, |
| 1992 |
+ |
title = {Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes}, |
| 1993 |
+ |
journal = {Journal of Computational Physics}, |
| 1994 |
+ |
year = 1977, |
| 1995 |
+ |
volume = 23, |
| 1996 |
+ |
pages = {327-341} |
| 1997 |
+ |
} |
| 1998 |
+ |
|
| 1999 |
+ |
|
| 2000 |
+ |
@InBook{fowles99:lagrange, |
| 2001 |
+ |
author = {G.~R. Fowles and G.~L. Cassiday}, |
| 2002 |
+ |
title = {Analytical Mechanics}, |
| 2003 |
+ |
chapter = 10, |
| 2004 |
+ |
publisher = {Saunders College Publishing}, |
| 2005 |
+ |
year = 1999, |
| 2006 |
+ |
edition = {6th} |
| 2007 |
+ |
} |
| 2008 |
+ |
|
| 2009 |
+ |
@Article{petrache00, |
| 2010 |
+ |
author = {H.~I. Petrache and S.~W. Dodd and M.~F. Brown}, |
| 2011 |
+ |
title = {Area per Lipid and Acyl Length Distributions in Fluid Phosphatidylcholines Determined by $^2\text{H}$ NMR Spectroscopy}, |
| 2012 |
+ |
journal = {Biophysical Journal}, |
| 2013 |
+ |
year = 2000, |
| 2014 |
+ |
volume = 79, |
| 2015 |
+ |
pages = {3172-3192} |
| 2016 |
+ |
} |
| 2017 |
+ |
|
| 2018 |
+ |
@Article{egberts88, |
| 2019 |
+ |
author = {E. Egberts and H.~J.~C. Berendsen}, |
| 2020 |
+ |
title = {Molecular Dynamics Simulation of a smectic liquid crystal with atomic detail}, |
| 2021 |
+ |
journal = {J. Chem. Phys.}, |
| 2022 |
+ |
year = 1988, |
| 2023 |
+ |
volume = 89, |
| 2024 |
+ |
pages = {3718-3732} |
| 2025 |
+ |
} |
| 2026 |
+ |
|