David Chandler

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This article reviews the concepts and methods of transition path sampling. These methods allow computational studies of rare events without requiring prior knowledge of mechanisms, reaction coordinates, and transition states. Based upon a statistical mechanics of trajectory space, they provide a perspective with which time dependent phenomena, even for(More)
The hydrophobic effect--the tendency for oil and water to segregate--is important in diverse phenomena, from the cleaning of laundry, to the creation of micro-emulsions to make new materials, to the assembly of proteins into functional complexes. This effect is multifaceted depending on whether hydrophobic molecules are individually hydrated or driven to(More)
With recent emphasis of agricultural wind erosion and associated dust emissions impacting downwind air quality, there is an increased need for a prediction method to estimate dust emissions and ambient particle concentrations on a wind event basis. Most current wind erosion methods predict average annual or seasonal erosion amounts, and only very(More)
We develop a class of models with which we simulate the assembly of particles into T1 capsidlike objects using Newtonian dynamics. By simulating assembly for many different values of system parameters, we vary the forces that drive assembly. For some ranges of parameters, assembly is facile; for others, assembly is dynamically frustrated by kinetic traps(More)
Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, phi and psi, are necessary to describe the reaction coordinates for isomerization of this molecule. In vacuum, an additional dihedral angle is(More)
We have developed a method to study transition pathways for rare events in complex systems. The method can be used to determine rate constants for transitions between stable states by turning the calculation of reactive flux correlation functions into the computation of an isomorphic reversible work. In contrast to previous dynamical approaches, the method(More)