相关论文: A New Analytical Method for Computing Solvent Acce…

Brownian dynamics of colloidal particles on complex surfaces has found important applications in diverse physical, chemical and biological processes. However, current Brownian dynamics simulation algorithms mostly work for relatively simple…

The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…

In this study, we investigate high-accuracy three-dimensional surface detection in smoothed particle hydrodynamics for free-surface flows. A new geometrical method is first developed to enhance the accuracy of free-surface particle…

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…

With "contact surface area" (CSA) we refers to the area of contact between a tumor and an organ. This indicator has been identified as a predictive factor for surgical peri-operative parameters, particularly in the context of kidney cancer.…

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 we provide, first, a general symbolic algorithm for computing the symmetries of a given rational surface, based on the classical differential invariants of surfaces, i.e. Gauss curvature and mean curvature. In practice, the…

There are many applications in which a bounding sphere containing the given triangle E3 is needed, e.g. fast collision detection, ray-triangle intersecting in raytracing etc. This is a typical geometrical problem in E3 and it has also…

This paper proposes a method for computing the visible occluding contours of subdivision surfaces. The paper first introduces new theory for contour visibility of smooth surfaces. Necessary and sufficient conditions are introduced for when…

For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…

For many fundamental problems in computational topology, such as unknot recognition and $3$-sphere recognition, the existence of a polynomial-time solution remains unknown. A major algorithmic tool behind some of the best known algorithms…

By means of the in situ electrokinetic assessment of aqueous particles in conjunction with the addition of anionic adsorbates, we develop and examine a new approach to the scalable characterization of the specific accessible surface area of…

Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

Lipid vesicles appear ubiquitously in biological systems. Understanding how the mechanical and intermolecular interations deform vesicle membrane is a fundamental question in biophysics. In this article we developed a fast algorithm to…

In the realm of computer-aided design (CAD) software, the intersection of B-spline surfaces stands as a fundamental operation. Despite the extensive history of surface intersection algorithms, the challenge of handling complex intersection…

We present some algorithms that provide useful topological information about curves in surfaces. One of the main algorithms computes the geometric intersection number of two properly embedded 1-manifolds $C_1$ and $C_2$ in a compact…

New algorithms are devised for finding the maxima of multidimensional point samples, one of the very first problems studied in computational geometry. The algorithms are very simple and easily coded and modified for practical needs. The…

A simple and efficient algorithm to numerically compute the genus of surfaces of three-dimensional objects using the Euler characteristic formula is presented. The algorithm applies to objects obtained by thresholding a scalar field in a…

The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly.…