Related papers: The minimal molecular surface
Most proteins perform their biological function by interacting with one or more molecular partners. In this respect, characterizing the features of the molecular surface, especially in the portions where the interaction takes place, turned…
The surface of a molecule determines much of its chemical and physical property, and is of great interest and importance. In this Letter, we introduce the concept of molecular multiresolution surfaces as a new paradigm of multiscale…
In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfaces are a boundary between molecule and solvent. The basis…
This paper further develops the Method of Matched Sections (MMS), a robust numerical framework for the solution of boundary value problems governed by partial differential equations. It demonstrates its unique applicability to the…
Subspace segmentation or subspace learning is a challenging and complicated task in machine learning. This paper builds a primary frame and solid theoretical bases for the minimal subspace segmentation (MSS) of finite samples. Existence and…
In order to function reliably, synthetic molecular circuits require mechanisms that allow them to adapt to environmental disturbances. Least mean squares (LMS) schemes, such as commonly encountered in signal processing and control, provide…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
Osmosis plays a central role in the function of living and soft matter systems. While the thermodynamics of osmosis is well understood, the underlying microscopic dynamical mechanisms remain the subject of discussion. Unraveling these…
An introduction to the minimal supersymmetric Standard Model (MSSM) is given. The motivation for ``low-energy'' supersymmetry is reviewed, and the structure of the MSSM is outlined. In its most general form, the MSSM can be viewed as a…
In diffusion-based molecular communication, information is transferred from a transmitter to a receiver using molecular carriers. The low achievable data rate is the main disadvantage of diffusion-based molecular over radio-based…
Recent developments for mathematical modeling and numerical simulation of biomolecular systems raise new demands for qualified, stable, and efficient surface meshing, especially in implicit-solvent modeling. In our former work, we have…
In the given paper the algorithm describing original and universal principles of a triangulation of a smooth molecular surface: solvent excluding solvent (SES), received by primary and secondary rolling, and solvent accessible surface (SAS)…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Composite function minimization captures a wide spectrum of applications in both computer vision and machine learning. It includes bound constrained optimization and cardinality regularized optimization as special cases. This paper proposes…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
A novel multi-resolution technique called border mapping multi-resolution (BMMR) is proposed for projection-based particle methods. The BMMR aims to obtain background equivalent particle distributions in the two sides of a border between…
Multilayer metasurfaces (MLMs) represent a versatile type of three-dimensional optical metamaterials that could enable ultra-thin and multi-functional photonic components. Herein we demonstrate an approach to readily fabricate MLMs…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
Defined mathematically as critical points of surface area subject to a volume constraint, constant mean curvatures (CMC) surfaces are idealizations of interfaces occurring between two immiscible fluids. Their behavior elucidates phenomena…