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Register a new userFlexible-to-semiflexible chain crossover on the pressure-area isotherm of lipid bilayer
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We found theoretically that competition between ~Kq^4 and ~Qq^2 terms in the Fourier transformed conformational energy of a single lipid chain, in combination with inter-chain entropic repulsion in the hydrophobic part of the lipid (bi)layer, may cause a crossover on the bilayer pressure-area isotherm P(A)~(A-A_0)^{-n}. The crossover manifests itself in the transition from n=5/3 to n=3. Our microscopic model represents a single lipid molecule as a worm-like chain with finite irreducible cross-section area A_0, flexural rigidity K and stretching modulus Q in a parabolic potential with self-consistent curvature B(A) formed by entropic interactions between hydrocarbon chains in the lipid layer. The crossover area per lipid A* obeys relation Q^2/(KB(A*))~1 . We predict a peculiar possibility to deduce effective elastic moduli K and Q of the individual hydrocarbon chain from the analysis of the isotherm possessing such crossover. Also calculated is crossover-related behavior of the area compressibility modulus K_a, equilibrium area per lipid A_t, and chain order parameter S.
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Mechanosensation is a key part of the sensory repertoire of a vast array of different cells and organisms. The molecular dissection of the origins of mechanosensation is rapidly advancing as a result of both structural and functional studies. One intriguing mode of mechanosensation results from tension in the membrane of the cell (or vesicle) of interest. The aim of this review is to catalogue recent work that uses a mix of continuum and statistical mechanics to explore the role of the lipid bilayer in the function of mechanosensitive channels that respond to membrane tension. The role of bilayer deformation will be explored in the context of the well known mechanosensitive channel MscL. Additionally, we make suggestions for bridging gaps between our current theoretical understanding and common experimental techniques.
Single-nucleotide-resolution chemical mapping for structured RNA is being rapidly advanced by new chemistries, faster readouts, and coupling to computational algorithms. Recent tests have shown that selective 2-hydroxyl acylation by primer extension (SHAPE) can give near-zero error rates (0-2%) in modeling the helices of RNA secondary structure. Here, we benchmark the method using six molecules for which crystallographic data are available: tRNA(phe) and 5S rRNA from Escherichia coli, the P4-P6 domain of the Tetrahymena group I ribozyme, and ligand-bound domains from riboswitches for adenine, cyclic di-GMP, and glycine. SHAPE-directed modeling of these highly structured RNAs gave an overall false negative rate (FNR) of 17% and a false discovery rate (FDR) of 21%, with at least one helix prediction error in five of the six cases. Extensive variations of data processing, normalization, and modeling parameters did not significantly mitigate modeling errors. Only one varation, filtering out data collected with deoxyinosine triphosphate during primer extension, gave a modest improvement (FNR = 12%, and FDR = 14%). The residual structure modeling errors are explained by the insufficient information content of these RNAs SHAPE data, as evaluated by a nonparametric bootstrapping analysis. Beyond these benchmark cases, bootstrapping suggests a low level of confidence (<50%) in the majority of helices in a previously proposed SHAPE-directed model for the HIV-1 RNA genome. Thus, SHAPE-directed RNA modeling is not always unambiguous, and helix-by-helix confidence estimates, as described herein, may be critical for interpreting results from this powerful methodology.
The Rosetta molecular modeling software package provides experimentally tested and rapidly evolving tools for the 3D structure prediction and high-resolution design of proteins, nucleic acids, and a growing number of non-natural polymers. Despite its free availability to academic users and improving documentation, use of Rosetta has largely remained confined to developers and their immediate collaborators due to the codes difficulty of use, the requirement for large computational resources, and the unavailability of servers for most of the Rosetta applications. Here, we present a unified web framework for Rosetta applications called ROSIE (Rosetta Online Server that Includes Everyone). ROSIE provides (a) a common user interface for Rosetta protocols, (b) a stable application programming interface for developers to add additional protocols, (c) a flexible back-end to allow leveraging of computer cluster resources shared by RosettaCommons member institutions, and (d) centralized administration by the RosettaCommons to ensure continuous maintenance. This paper describes the ROSIE server infrastructure, a step-by-step serverification protocol for use by Rosetta developers, and the deployment of the first nine ROSIE applications by six separate developer teams: Docking, RNA de novo, ERRASER, Antibody, Sequence Tolerance, Supercharge, Beta peptide design, NCBB design, and VIP redesign. As illustrated by the number and diversity of these applications, ROSIE offers a general and speedy paradigm for serverification of Rosetta applications that incurs negligible cost to developers and lowers barriers to Rosetta use for the broader biological community. ROSIE is available at http://rosie.rosettacommons.org.
In this paper, we study a two-lane totally asymmetric simple exclusion process (TASEP) coupled with random attachment and detachment of particles (Langmuir kinetics) in both lanes under open boundary conditions. Our model can describe the directed motion of molecular motors, attachment and detachment of motors, and free inter-lane transition of motors between filaments. In this paper, we focus on some finite-size effects of the system because normally the sizes of most real systems are finite and small (e.g., size $leq 10,000$). A special finite-size effect of the two-lane system has been observed, which is that the density wall moves left first and then move towards the right with the increase of the lane-changing rate. We called it the jumping effect. We find that increasing attachment and detachment rates will weaken the jumping effect. We also confirmed that when the size of the two-lane system is large enough, the jumping effect disappears, and the two-lane system has a similar density profile to a single-lane TASEP coupled with Langmuir kinetics. Increasing lane-changing rates has little effect on density and current after the density reaches maximum. Also, lane-changing rate has no effect on density profiles of a two-lane TASEP coupled with Langmuir kinetics at a large attachment/detachment rate and/or a large system size. Mean-field approximation is presented and it agrees with our Monte Carlo simulations.
This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. Multicomponent persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for chemical and biological problems. Extensive numerical experiments involving more than 4,000 protein-ligand complexes from the PDBBind database and near 100,000 ligands and decoys in the DUD database are performed to test respectively the scoring power and the virtual screening power of the proposed topological approaches. It is demonstrated that the present approaches outperform the modern machine learning based methods in protein-ligand binding affinity predictions and ligand-decoy discrimination.
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