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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)
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)
The authenticity and reliability of urbanization levels measured by different indicators in China have not reached a consensus, which may impede our understanding of the process of urbanization and its impacts on the environment. The objective of this study was to describe a reliable method of estimating urbanization level based on the Operational Line-scan(More)
In multivariate calibration using a spectral dataset, it is difficult to optimize nonsystematic parameters in a quantitative model, i.e., spectral pretreatment, latent factors and variable selection. In this study, we describe a novel and systematic approach that uses a processing trajectory to select three parameters including different spectral(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)
A highly sensitive and effective strategy for rapid screening and identification of target constituents has been developed using full scan-parent ions list-dynamic exclusion (FS-PIL-DE) acquisition coupled to diagnostic product ions (DPIs) analysis on a hybrid LTQ-Orbitrap mass spectrometer. The FS-PIL-DE was adopted as a survey scan to trigger the MS/MS(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)