In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...

Computational Biology or Bioinformatics has been defined as the application of mathematical and Computer Science methods to solving problems in Molecular Biology that require large scale data, computation, and analysis [18]. As expected, Molecular Biology databases play an essential role in Computational Biology research and development. This paper introduces into current Molecular Biology data...

Bioinformatics has become a hot research topic in recent years, a hot topic in several disciplines that were not so closely linked with biology previously. A side evidence of this is the fact that the 2007 Graduate Summer School on Bioinformatics of China had received more than 800 applications from graduate students from all over the nation and from a wide collection of disciplines in biologic...

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics...

Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-­‐based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replication fidelity through the non-­‐equilibrium enzymatic ...

for large and complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization and model-based control. mechanism simplification is often a necessity to improve computational speed. we present a novel approach to simplification of reaction networks that formulates the model reduction problem as an optimization problem and solves it using genetic al...

Natural products have been widely used in traditional medicines and are a valuable source for new drug discovery. On the other hand, extensive molecular modeling based on crystallographic data was used to aid the design of synthetic analogues of the natural products. Therefore, in this study, we have proposed the use of molecular modeling and docking techniques to design some potential active a...

The Rosetta Molecular Modeling suite is a command-line-only collection of applications that enable high-resolution modeling and design of proteins and other molecules. Although extremely useful, Rosetta can be difficult to learn for scientists with little computational or programming experience. To that end, we have created a Graphical User Interface (GUI) for Rosetta, called the PyRosetta Tool...

purpose: to develop a computational model for predicting the fluid production and flow, and intraocular pressure (iop) following glaucoma surgery. methods: to help elucidate the interplay of physical factors controlling the distribution and absorption of aqueous humor in sub-conjunctival tissue, and tissue remodeling, a computational model is developed to predict the fluid production in the eye...