1,743 research outputs found
Low-power, low-penalty, flip-chip integrated, 10Gb/s ring-based 1V CMOS photonics transmitter
Modulation with 7.5dB transmitter penalty is demonstrated from a novel 1.5Vpp differential CMOS driver flip-chip integrated with a Si ring modulator, consuming 350fJ/bit from a single 1V supply at bit rates up to 10Gb/s
Geometric Generalisations of SHAKE and RATTLE
A geometric analysis of the Shake and Rattle methods for constrained
Hamiltonian problems is carried out. The study reveals the underlying
differential geometric foundation of the two methods, and the exact relation
between them. In addition, the geometric insight naturally generalises Shake
and Rattle to allow for a strictly larger class of constrained Hamiltonian
systems than in the classical setting.
In order for Shake and Rattle to be well defined, two basic assumptions are
needed. First, a nondegeneracy assumption, which is a condition on the
Hamiltonian, i.e., on the dynamics of the system. Second, a coisotropy
assumption, which is a condition on the geometry of the constrained phase
space. Non-trivial examples of systems fulfilling, and failing to fulfill,
these assumptions are given
On the signature of tensile blobs in the scattering function of a stretched polymer
We present Monte Carlo data for a linear chain with excluded volume subjected
to a uniform stretching. Simulation of long chains (up to 6000 beads) at high
stretching allows us to observe the signature of tensile blobs as a crossover
in the scaling behavior of the chain scattering function for wave vectors
perpendicular to stretching. These results and corresponding ones in the
stretching direction allow us to verify for the first time Pincus prediction on
scaling inside blobs. Outside blobs, the scattering function is well described
by the Debye function for a stretched ideal chain.Comment: 4 pages, 4 figures, to appear in Physical Review Letter
Isomorphs in model molecular liquids
Isomorphs are curves in the phase diagram along which a number of static and
dynamic quantities are invariant in reduced units. A liquid has good isomorphs
if and only if it is strongly correlating, i.e., the equilibrium
virial/potential energy fluctuations are more than 90% correlated in the NVT
ensemble. This paper generalizes isomorphs to liquids composed of rigid
molecules and study the isomorphs of two systems of small rigid molecules, the
asymmetric dumbbell model and the Lewis-Wahnstrom OTP model. In particular, for
both systems we find that the isochoric heat capacity, the excess entropy, the
reduced molecular center-of-mass self part of the intermediate scattering
function, the reduced molecular center-of-mass radial distribution function to
a good approximation are invariant along an isomorph. In agreement with theory,
we also find that an instantaneous change of temperature and density from an
equilibrated state point to another isomorphic state point leads to no
relaxation. The isomorphs of the Lewis-Wahnstrom OTP model were found to be
more approximative than those of the asymmetric dumbbell model, which is
consistent with the OTP model being less strongly correlating. For both models
we find "master isomorphs", i.e., isomorphs have identical shape in the
virial/potential energy phase diagram.Comment: 20 page
Molecular dynamics simulation of polymer helix formation using rigid-link methods
Molecular dynamics simulations are used to study structure formation in
simple model polymer chains that are subject to excluded volume and torsional
interactions. The changing conformations exhibited by chains of different
lengths under gradual cooling are followed until each reaches a state from
which no further change is possible. The interactions are chosen so that the
true ground state is a helix, and a high proportion of simulation runs succeed
in reaching this state; the fraction that manage to form defect-free helices is
a function of both chain length and cooling rate. In order to demonstrate
behavior analogous to the formation of protein tertiary structure, additional
attractive interactions are introduced into the model, leading to the
appearance of aligned, antiparallel helix pairs. The simulations employ a
computational approach that deals directly with the internal coordinates in a
recursive manner; this representation is able to maintain constant bond lengths
and angles without the necessity of treating them as an algebraic constraint
problem supplementary to the equations of motion.Comment: 15 pages, 14 figure
The effect of S-substitution at the O6-guanine site on the structure and dynamics of a DNA oligomer containing a G:T mismatch
The effect of S-substitution on the O6 guanine site of a 13-mer DNA duplex containing a G:T mismatch is studied using molecular dynamics. The structure, dynamic evolution and hydration of the S-substituted duplex are compared with those of a normal duplex, a duplex with Ssubstitution on guanine, but no mismatch and a duplex with just a G:T mismatch. The S-substituted mismatch leads to cell death rather than repair. One suggestion is that the G:T mismatch recognition protein recognises the S-substituted mismatch (GS:T) as G:T. This leads to a cycle of futile repair ending in DNA breakage and cell death. We find that some structural features of the helix are similar for the duplex with the G:T mismatch and that with the S-substituted mismatch, but differ from the normal duplex, notably the helical twist. These differences arise from the change in the hydrogen-bonding pattern of the base pair. However a marked feature of the S-substituted G:T mismatch duplex is a very large opening. This showed considerable variability. It is suggested that this enlarged opening would lend support to an alternative model of cell death in which the mismatch protein attaches to thioguanine and activates downstream damage-response pathways. Attack on the sulphur by reactive oxygen species, also leading to cell death, would also be aided by the large, variable opening
Maximum Flux Transition Paths of Conformational Change
Given two metastable states A and B of a biomolecular system, the problem is
to calculate the likely paths of the transition from A to B. Such a calculation
is more informative and more manageable if done for a reduced set of collective
variables chosen so that paths cluster in collective variable space. The
computational task becomes that of computing the "center" of such a cluster. A
good way to define the center employs the concept of a committor, whose value
at a point in collective variable space is the probability that a trajectory at
that point will reach B before A. The committor "foliates" the transition
region into a set of isocommittors. The maximum flux transition path is defined
as a path that crosses each isocommittor at a point which (locally) has the
highest crossing rate of distinct reactive trajectories. (This path is
different from that of the MaxFlux method of Huo and Straub.) It is argued that
such a path is nearer to an ideal path than others that have been proposed with
the possible exception of the finite-temperature string method path. To make
the calculation tractable, three approximations are introduced, yielding a path
that is the solution of a nonsingular two-point boundary-value problem. For
such a problem, one can construct a simple and robust algorithm. One such
algorithm and its performance is discussed.Comment: 7 figure
An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints
In this work, we introduce an algorithm to compute the derivatives of
physical observables along the constrained subspace when flexible constraints
are imposed on the system (i.e., constraints in which the hard coordinates are
fixed to configuration-dependent values). The presented scheme is exact, it
does not contain any tunable parameter, and it only requires the calculation
and inversion of a sub-block of the Hessian matrix of second derivatives of the
function through which the constraints are defined. We also present a practical
application to the case in which the sought observables are the Euclidean
coordinates of complex molecular systems, and the function whose minimization
defines the constraints is the potential energy. Finally, and in order to
validate the method, which, as far as we are aware, is the first of its kind in
the literature, we compare it to the natural and straightforward
finite-differences approach in three molecules of biological relevance:
methanol, N-methyl-acetamide and a tri-glycine peptideComment: 13 pages, 8 figures, published versio
Mechanical Systems with Symmetry, Variational Principles, and Integration Algorithms
This paper studies variational principles for mechanical systems with symmetry and their applications to integration algorithms. We recall some general features of how to reduce variational principles in the presence of a symmetry group along with general features of integration algorithms for mechanical systems. Then we describe some integration algorithms based directly on variational principles using a
discretization technique of Veselov. The general idea for these variational integrators is to directly discretize Hamilton’s principle rather than the equations of motion in a way that preserves the original systems invariants, notably the symplectic form and, via a discrete version of Noether’s theorem, the momentum map. The resulting mechanical integrators are second-order accurate, implicit, symplectic-momentum algorithms. We apply these integrators to the rigid body and the double spherical pendulum to show that the techniques are competitive with existing integrators
Recurrence quantification analysis as a tool for the characterization of molecular dynamics simulations
A molecular dynamics simulation of a Lennard-Jones fluid, and a trajectory of
the B1 immunoglobulin G-binding domain of streptococcal protein G (B1-IgG)
simulated in water are analyzed by recurrence quantification, which is
noteworthy for its independence from stationarity constraints, as well as its
ability to detect transients, and both linear and nonlinear state changes. The
results demonstrate the sensitivity of the technique for the discrimination of
phase sensitive dynamics. Physical interpretation of the recurrence measures is
also discussed.Comment: 7 pages, 8 figures, revtex; revised for review for Phys. Rev. E
(clarifications and expansion of discussion)-- addition of the 8 postscript
figures previously omitted, but unchanged from version
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