"Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions and the dynamical correlations of water with the peptide's configurational motions indicate that water is the main driving force of the conformational changes."

"… We examine here how the algorithm of phyllotaxis could contribute to the analysis of the structure of collagen fibrils. Such an algorithm indeed leads to organizations giving to each element of the assembly the most homogeneous and isotropic dense environment in a situation of cylindrical symmetry. The scattered intensity expected from a phyllotactic distribution of triple helices in collagen fibrils well agrees with the major features observed along the equatorial direction of their X ray patterns. Following this approach, the aggregation of triple helices in fibrils should be considered within the frame of soft condensed matter studies rather than that of molecular crystal studies."

"We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths of these interactions. When the nonspecific interaction is strong, liquidlike clustering can precede crystallization; when it is weak, growth can proceed via ordered nuclei. Crystal yields are in certain parameter regimes enhanced by the nonspecific interaction, even though it promotes association without local crystalline order. Our results suggest that equipping nanoscale components with weak nonspecific interactions (such as depletion attractions) can alter both their dynamical pathway of assembly and optimize the yield of the resulting material."

"Working in Winfree's abstract tile assembly model, we show that a constant-size tile assembly system can be programmed through relative tile concentrations to build an n x n square with high probability, for any sufficiently large n. This answers an open question of Kao and Schweller (Randomized Self-Assembly for Approximate Shapes, ICALP 2008), who showed how to build an approximately n x n square using tile concentration programming, and asked whether the approximation could be made exact with high probability. We show how this technique can be modified to answer another question of Kao and Schweller, by showing that a constant-size tile assembly system can be programmed through tile concentrations to assemble arbitrary finite *scaled shapes*, which are shapes modified by replacing each point with a c x c block of points, for some integer c. …"

"The possibility of microscopic swimming by extraction of energy from an external flow is discussed, focusing on the migration of a simple trimer across a linear shear flow. The geometric properties of swimming, together with the possible generalization to the case of a vesicle, are analyzed.The mechanism of energy extraction from the flow appears to be the generalization to a discrete swimmer of the tank-treading regime of a vesicle. The swimmer takes advantage of the external flow by both extracting energy for swimming and "sailing" through it. The migration velocity is found to scale linearly in the stroke amplitude, and not quadratically as in a quiescent fluid. This effect turns out to be connected with the non-applicability of the scallop theorem in the presence of external flow fields."

"We present designs of 2D isotropic, disordered photonic materials of arbitrary size with complete band gaps blocking all directions and polarizations. The designs with the largest gaps are obtained by a constrained optimization method that starts from a hyperuniform disordered point pattern, an array of points whose number variance within a spherical sampling window grows more slowly than the volume. We argue that hyperuniformity, combined with uniform local topology and short-range geometric order, can explain how complete photonic band gaps are possible without long-range translational order. We note the ramifications for electronic and phononic band gaps in disordered materials."

"Laboratory investigations have shown that a formal theory of fault-tolerance will be essential to harness nanoscale self-assembly as a medium of computation. Several researchers have voiced an intuition that self-assembly phenomena are related to the field of distributed computing. This paper formalizes some of that intuition. We construct tile assembly systems that are able to simulate the solution of the wait-free consensus problem in some distributed systems. (For potential future work, this may allow binding errors in tile assembly to be analyzed, and managed, with positive results in distributed computing, as a "blockage" in our tile assembly model is analogous to a crash failure in a distributed computing model.) …We show that solution of this strengthened consensus problem can be simulated by a two-dimensional tile assembly model only for two processes, whereas a three-dimensional tile assembly model can simulate its solution in a distributed system with any number of processes

"This paper introduces the theory and practice of formal verification of self-assembling systems. We interpret a well-studied abstraction of nanomolecular self assembly, the Abstract Tile Assembly Model (aTAM), into Computation Tree Logic (CTL), a temporal logic often used in model checking. We then consider the class of "rectilinear" tile assembly systems. This class includes most aTAM systems studied in the theoretical literature, and all (algorithmic) DNA tile self-assembling systems that have been realized in laboratories to date. We present a polynomial-time algorithm that, given a tile assembly system T as input, either provides a counterexample to T's rectilinearity or verifies whether T has a unique terminal assembly. …"

"… We have developed a novel method of studying the melting of RNAs with temperature by computationally sampling the distribution of the RNA structures at various temperatures using the RNA folding software Vienna. In this study, we compared the thermosensing property of 100 randomly selected mRNAs and three well known thermometers…"

"A series of simulations aimed at elucidating the self-assembly dynamics of spherical virus capsids is described. This little-understood phenomenon is a fascinating example of the complex processes that occur in the simplest of organisms. The fact that different viruses adopt similar structural forms is an indication of a common underlying design, motivating the use of simplified, low-resolution models in exploring the assembly process. Several versions of a molecular dynamics approach are described. Polyhedral shells of different sizes are involved, the assembly pathways are either irreversible or reversible, and an explicit solvent is optionally included. …Among the key observations are that efficient growth proceeds by means of a cascade of highly reversible stages, and that while there are a large variety of possible partial assemblies, only a relatively small number of strongly bonded configurations are actually encountered."

"We review recent efforts to detect small numbers of nuclear spins using magnetic resonance force microscopy.…"

"Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge. Here, we show that when immersed in ionic solution, a layer of graphene takes on new electrochemical properties that make it a trans-electrode. The trans-electrode's properties are the consequence of the atomic scale proximity of its two opposing liquid-solid interfaces together with graphene's well known in-plane conductivity. We show that several trans-electrode properties are revealed by ionic conductivity measurements on a CVD grown graphene membrane that separates two aqueous ionic solutions. Despite this membrane being only one to two atomic layers thick, we find it is a remarkable ionic insulator with a very small stable conductivity that depends on the ion species in solution.…"

ME: what would 'well-designed' biochemical nets look like, if you evolved them in silico?

"The reliability with which a network can transmit a particular frequency component of the input signal tra- jectory is determined by the gain-to-noise ratio of the net- work as a function of frequency. For systems that obey the spectral addition rule [32], that is those for which downstream reactions do not affect the input signal, the gain-to-noise ratio is an intrinsic property of the processing network. For networks that do not obey the spectral addition rule the gain-to-noise ratio will be dependent on the statistics of the input signal. The mutual information between input and output signals, which quantifies the information which can be transmitted about a particular input ensemble, also depends on the particular choice of the input signal.…"

"… In contrast, we show that temperature 1 self-assembly in 3 dimensions, even when growth is restricted to at most 1 step into the third dimension, is capable of simulating a large class of temperature 2 systems, in turn permitting the simulation of arbitrary Turing machines and the assembly of $n\times n$ squares in near optimal $O(\log n)$ tile complexity. Further, we consider temperature 1 probabilistic assembly in 2D, and show that with a logarithmic scale up of tile complexity and shape scale, the same general class of temperature $\tau=2$ systems can be simulated with high probability, yielding Turing machine simulation and $O(\log^2 n)$ assembly of $n\times n$ squares with high probability. Our results show a sharp contrast in achievable tile complexity at temperature 1 if either growth into the third dimension or a small probability of error are permitted. …"

"The results of this study hold implications not only for the development of artificial photosynthesis systems as a renewable non-polluting source of electrical energy, but also for the future development of quantum-based technologies in areas such as computing – a quantum computer could perform certain operations thousands of times faster than any conventional computer."

"Staged self-assembly with RNA removal is a model of tile-based algorithmic self-assembly that was introduced by Abel, Benbernou, Damian, Demaine, Demaine, Flatland, Kominers and Schweller (Shape Replication through Self-Assembly and RNase Enzymes, SODA 2010) and is a model that allows for the periodic removal of all tiles in a given assembly that belong to a specially designated group of (RNA) tiles. In this paper, we study the self-assembly of arbitrary shapes in staged assembly systems with RNA removal. We analyze the performance of our assembly systems with respect to their tile complexity, stage complexity as well as the scale factor, connectivity and addressability of the uniquely produced final assembly."

Thom LaBean and Erik Schultes start a science thing the three of us know lots about: directed combinatorial molecular design. Looking forward to seeing how they monetize expertise.