Titlebook: Quantum Simulations of Materials and Biological Systems; Jun Zeng,Rui-Qin Zhang,Herbert R. Treutlein Book 2012 Springer Science+Business M

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maladorit

Graphene Oxide: Theoretical Perspectivesalculations are essential for GO structure characterization. For example, energetics is useful to identify stable building blocks of GO structure. Computational spectroscopy is even more powerful and allows to verify different structure models by directly comparing theoretical results with experimen

泥土谦卑

冥想后

The Inverse Protein Folding Problem: Protein Design and Structure Prediction in the Genomic Eraengineering and design methods. Here, we review a method for computational protein design (CPD), which starts from a known protein and its 3D structure, and seeks to modify it by mutating some or all of the amino acid sidechains. The mutations are selected to provide stability, and possibly other pr

GROG

Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibiases. Recently, . prediction and screening approaches have been adopted as effective paradigms to complement high-throughput screening (HTS) for the identification of novel lead compounds of a specific biological target. In this work, we integrated the ligand-based virtual screening (LBVS) and struc

大气层

Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methodsquantum mechanical and molecular mechanical (QM/MM) method. It shares the advantage of accuracy of quantum mechanics and efficiency of molecular mechanics. In this chapter, some fundamental principles of QM/MM are addressed, and its applications to the simulation of enzymatic systems are also presen

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gregarious

Rui-Qin Zhang,Abir De Sarkarets gehalten, neue Erfahrungen zu machen, indem wir der Gegenwart, ihren Handlungen und Gegenständen Aufmerksamkeit schenken (vgl. Hegel 1807/1975, S.16), die gesammelten und angehäuften Erfahrungsgüter aber verlieren immer mehr und zunehmend beschleunigt an Wert (vgl. Weingart 1976); ein Ort kontin

喃喃而言

Hironori Hara,Yoshio Kato,Genki Ichinose,Stephan Irle Nachdenken, das durch Modernisierungsprozesse im Zuge der Ausdifferenzierung spezifischer Rationalitäten möglich wird. Die damit verbundenen Problemstellungen lassen das Erziehen zu einer befragungswürdigen und immer wieder aufs Neue bedenkenswerten kulturellen Aufgabe werden. Aufgegeben ist die „U