Molecular understanding of three-dimensional (3D) peptide: MHC models require both basic knowledge of computational modeling and skilled visual perception, which are not possessed by all students. The present model aims to simulate MHC molecular structure with the hands and make a profound impression on the students.

In recent years, it has become increasingly clear that promiscuity plays a key role in the evolution of new enzyme function. This finding has helped to elucidate fundamental aspects of molecular evolution. While there has been extensive experimental work on enzyme promiscuity, computational modeling of the chemical details of such promiscuity has traditionally fallen behind the advances in expe...

| A computational modeling system (CMS) provides scientiic investigators with a uni-ed computational environment and easy access to a broad range of modeling tools. The goal of a CMS is to provide computational support that increases the eeciency of scientists in the iterative process of modeling. A CMS consists of a computational modeling environment and transparent computational support for t...

/: SYNPOSIS An international collaboration proposal is made forand on behalf ofa group with the topic of “Higher Dimensional Algebra of Super-Molecular Structure and Biodynamics”, with the aim of stimulating the development of both algebraic and computational, novel approaches to modeling Super-Molecular Structures and Biodynamics in Complex

The biological process and molecular functions involved in the cancer progression remain difficult to understand for biologists and clinical doctors. Recent developments in high-throughput technologies urge the systems biology to achieve more precise models for complex diseases. Computational and mathematical models are gradually being used to help us understand the omics data produced by high-...

Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...

An important property that has been extensively studied in quantitative structure activityrelationship (QSAR) is the chromatographic retention index. QSAR study is suggested for theprediction of retention index of alkanes and alkenes compounds. Modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

One of the most exciting developments in signal transduction research has been the proliferation of studies in which a biological discovery was initiated by computational modeling. In this study, we review the major efforts that enable such studies. First, we describe the experimental technologies that are generally used to identify the molecular components and interactions in, and dynamic beha...