抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

BIOE 402. Medical Technology Assessment. 2 or 3 hours. Bioentrepreneur course. Assessment of medical technology in the context of commercialization. Objectives, competition, market share, funding, pricing, manufacturing, growth, and intellectual property; many issues unique to biomedical products. Course Information: 2 undergraduate hours. 3 graduate hours. Prerequisite(s): Junior standing or above and consent of the instructor.

“Bioinformatics” 특집을 내면서

Bridging cultures that have often been distant, Julia combines expertise from the diverse fields of computer science and computational science to create a new approach to numerical computing. Julia is designed to be easy and fast and questions notions generally held to be “laws of nature" by practitioners of numerical computing: \beginlist \item High-level dynamic programs have to be slow. \item One must prototype in one language and then rewrite in another language for speed or deployment. \item There are parts of a system appropriate for the programmer, and other parts that are best left untouched as they have been built by the experts. \endlist We introduce the Julia programming language and its design---a dance between specialization and abstraction. Specialization allows for custom treatment. Multiple dispatch, a technique from computer science, picks the right algorithm for the right circumstance. Abstraction, which is what good computation is really about, recognizes what remains the same after dif...

Julia: A Fresh Approach to Numerical Computing

Bridging cultures that have often been distant, Julia combines expertise from the diverse fields of computer science and computational science to create a new approach to numerical computing. Julia is designed to be easy and fast. Julia questions notions generally held as "laws of nature" by practitioners of numerical computing: 
1. High-level dynamic programs have to be slow. 
2. One must prototype in one language and then rewrite in another language for speed or deployment, and 
3. There are parts of a system for the programmer, and other parts best left untouched as they are built by the experts. 
We introduce the Julia programming language and its design --- a dance between specialization and abstraction. Specialization allows for custom treatment. Multiple dispatch, a technique from computer science, picks the right algorithm for the right circumstance. Abstraction, what good computation is really about, recognizes what remains the same after differences are stripped away. Abstractions in mathematics are captured as code through another technique from computer science, generic programming. 
Julia shows that one can have machine performance without sacrificing human convenience.

We introduce ForceBalance, a method and free software package for systematic force field optimization with the ability to parametrize a wide variety of functional forms using flexible combinations of reference data. We outline several important challenges in force field development and how they are addressed in ForceBalance, and present an example calculation where these methods are applied to develop a highly accurate polarizable water model. ForceBalance is available for free download at https://simtk.org/home/forcebalance.

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data.

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics

A series of monoligated L·PdII(Ar)X complexes (L = dialkyl biaryl phosphine) have been prepared and studied in an effort to better understand an unusual dearomative rearrangement previously documented in these systems. Experimental and theoretical evidence suggest a concerted process involving the unprecedented PdII-mediated insertion of an aryl group into an unactivated arene.

/pdf/investigating-the-dearomative-rearrangement-of-biaryl-3150rgx3xu.pdf

Investigating the Dearomative Rearrangement of Biaryl Phosphine-Ligated Pd(II) Complexes

Conical intersections play a critical role in the nonadiabatic relaxation of excited electronic states. However, there are an infinite number of these intersections and it is difficult to predict which are actually relevant. Furthermore, traditional descriptors such as intrinsic reaction coordinates and steepest descent paths often fail to adequately characterize excited state reactions due to their highly nonequilibrium nature. To address these deficiencies in the characterization of excited state mechanisms, we apply a nonlinear dimensionality reduction scheme (diffusion mapping) to generate reaction coordinates directly from ab initio multiple spawning dynamics calculations. As illustrated with various examples of photoisomerization dynamics, excited state reaction pathways can be derived directly from simulation data without any a priori specification of relevant coordinates. Furthermore, diffusion maps also reveal the influence of intersection topography on the efficiency of electronic population transfer, providing further evidence that peaked intersections promote nonadiabatic transitions more effectively than sloped intersections. Our results demonstrate the usefulness of nonlinear dimensionality reduction techniques as powerful tools for elucidating reaction mechanisms beyond the statistical description of processes on ground state potential energy surfaces.

Nonlinear dimensionality reduction for nonadiabatic dynamics: the influence of conical intersection topography on population transfer rates.

We propose a benchmarking strategy that is robust in the presence of timer error, OS jitter and other environmental fluctuations, and is insensitive to the highly nonideal statistics produced by timing measurements. We construct a model that explains how these strongly nonideal statistics can arise from environmental fluctuations, and also justifies our proposed strategy. We implement this strategy in the BenchmarkTools Julia package, where it is used in production continuous integration (CI) pipelines for developing the Julia language and its ecosystem.

Jiahao Chen

Papers

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data.

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics

Investigating the Dearomative Rearrangement of Biaryl Phosphine-Ligated Pd(II) Complexes

Nonlinear dimensionality reduction for nonadiabatic dynamics: the influence of conical intersection topography on population transfer rates.

Robust benchmarking in noisy environments.