Learn More
ProtoMol is a high-performance framework in C++ for rapid prototyping of novel algorithms for molecular dynamics and related applications. Its flexibility is achieved primarily through the use of inheritance and design patterns (object-oriented programming). Performance is obtained by using templates that enable generation of efficient code for sections(More)
Understanding how urban impervious surfaces (UIS) affect land surface temperatures (LST) on different scales in space and time is important for urban ecology and sustainability. We examined how spatial scales, seasonal and diurnal variations, and bioclimatic settings affected the UIS–LST relationship in mainland China. We took a hierarchical approach(More)
OBJECTIVE Aqueous extract of Caesalpinia sappan (CSE) has immunosuppressive activities, but the mechanism remains unknown. This study was to investigate the effect of CSE on the balance between CD4(+) CD25(+) T cells and Th17 cells. METHODS Allografted Balb/c recipients were intraperitoneally treated with CSE for 14 continuous days, and the graft survival(More)
A novel chitosan-based membrane that made of hydroxyethyl chitosan, gelatin and chondroitin sulfate was used as a carrier of corneal endothelial cells. The characteristics of the blend membrane including transparency, equilibrium water content, ion and glucose permeability were determined. The results showed that the optical transparency of the membrane was(More)
The primary objective of this paper is to explain the derivation of symplectic mollified Verlet-I/r-RESPA (MOLLY) methods that overcome linear and nonlinear instabilities that arise as numerical artifacts in Verlet-I/r-RESPA. These methods allow for lengthening of the longest time step used in molecular dynamics (MD). We provide evidence that MOLLY methods(More)
Biodegradable hydrogels are important biomaterials for tissue engineering and drug delivery. For the purpose of corneal regenerative medicine, we describe an in situ formed hydrogel based on a water-soluble derivative of chitosan, hydroxypropyl chitosan (HPCTS), and sodium alginate dialdehyde (SAD). Periodate oxidized alginate rapidly cross-links HPCTS due(More)
This paper shows that in molecular dynamics (MD) when constant-energy (NVE) simulations of Newton's equations of motion are attempted using the multiple time stepping (MTS) integrator Verlet-I/r-RESPA/Impulse, there are nonlinear instabilities when the longest step size is a third or possibly a fourth of the period(s) of the fastest motion(s) in the system.(More)
Molecular dynamics (MD) is widely used in simulations of biomolecular systems such as DNA and proteins, systems which are multiscale in nature. However, current time stepping integrators are not able to address the time scale problems. Multiscale integrators, in which the presence of " fast " modes does not affect the time integration of " slow " modes, are(More)
China's extensive urbanization has resulted in a massive loss of natural habitat, which is threatening the nation's biodiversity and socioeconomic sustainability. A timely and accurate understanding of natural habitat loss caused by urban expansion will allow more informed and effective measures to be taken for the conservation of biodiversity. However, the(More)
A methodology is proposed to estimate the multivariate detection limits (MDL) of on-line near-infrared (NIR) model in Chinese Herbal Medicines (CHM) system. In this paper, Lonicera japonica was used as an example, and its extraction process was monitored by on-line NIR spectroscopy. Spectra of on-line NIR could be collected by two fiber optic probes(More)