David N. Beratan

Bio: David N. Beratan is an academic researcher from Duke University. The author has contributed to research in topics: Electron transfer & Electron. The author has an hindex of 64, co-authored 280 publications receiving 16118 citations. Previous affiliations of David N. Beratan include University of Pennsylvania & Saarland University.

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Abstract: Noncovalent interactions hold the key to understanding many chemical, biological, and technological problems. Describing these noncovalent interactions accurately, including their positions in real space, constitutes a first step in the process of decoupling the complex balance of forces that define noncovalent interactions. Because of the size of macromolecules, the most common approach has been to assign van der Waals interactions (vdW), steric clashes (SC), and hydrogen bonds (HBs) based on pairwise distances between atoms according to their vdW radii. We recently developed an alternative perspective, derived from the electronic density: the non-covalent interactions (NCI) index [J. Am. Chem. Soc. 2010, 132, 6498]. This index has the dual advantages of being generally transferable to diverse chemical applications and being very fast to compute, since it can be calculated from promolecular densities. Thus, NCI analysis is applicable to large systems, including proteins and DNA, where analysis of noncova...

Approaches for Optimizing the First Electronic Hyperpolarizability of Conjugated Organic Molecules

Abstract: A two-state, four-orbital, independent electron analysis of the first optical molecular hyperpolarizability, β, leads to the prediction that |β| maximizes at a combination of donor and acceptor strengths for a given conjugated bridge. Molecular design strategies that focus on the energetic manipulations of the bridge states are proposed for the optimization of β. The limitations of molecular classes based on common bridge structures are highlighted and more promising candidates are described. Experimental results supporting the validity of this approach are presented.

Protein electron transfer rates set by the bridging secondary and tertiary structure

Abstract: The rate of long-distance electron transfer in proteins rapidly decreases with distance, which is indicative of an electron tunneling process. Calculations predict that the distance dependence of electron transfer in native proteins is controlled by the protein's structural motif. The helix and sheet content of a protein and the tertiary arrangement of these secondary structural units define the distance dependence of electronic coupling in that protein. The calculations use a tunneling pathway model applied previously with success to ruthenated proteins. The analysis ranks the average distance decay constant for electronic coupling in electron transfer proteins and identifies the amino acids that are coupled to the charge localization site more strongly or weakly than average for their distance.

Electron-tunneling pathways in proteins.

Abstract: Electron-transfer (ET) reactions are key steps in photosynthisis, respiration, drug metabolism, and many other biochemical processes. The ETs are remarkably fast and proceeded with high specificity. Theoreticians have been intensely interested in long-range protein ET reactions for many years. This perspective paper discusses the tunneling-pathway model for protein ET coupling, giving the example Cytochrome c. Different coupling strength in different pathway families are mentioned and a brief overview of the future of understanding ET reactions is given.

Biochemistry and theory of proton-coupled electron transfer.

Abstract: This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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

Abstract: 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。

Multiwfn: a multifunctional wavefunction analyzer.

Abstract: Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.

Table Of Integrals Series And Products

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