Molecular simulation

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  • In  Molecular simulation of nanoparticle diffusion at fluid interfaces molecular dynamics simulations are used to exam- ine the transport properties of a nanoparticle in both bulk solvent and at a liquid–liquid interface. Specifically it aims to address the effect of interfacial adsorption on the diffusion of nanoparticles (at low concentration).


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  • Computational chemistry and molecular modeling is a fast emerging area which is used for the modeling and simulation of small chemical and biological systems in order to understand and predict their behavior at the molecular level. It has a wide range of applications in various disciplines of engineering sciences, such as materials science, chemical engineering, biomedical engineering, etc.

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  • This book was conceived as a result of many years research with students and postdocs in molecular simulation, and shaped over several courses on the subject given at the University of Groningen, the Eidgen¨ossische Technische Hochschule (ETH) in Z¨urich, the University of Cambridge, UK, the University of Rome (La Sapienza), and the University of North Carolina at Chapel Hill, NC, USA.

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  • The committee members were selected for their expertise in molecular dynamics simulations, as well as their experience in the subject areas represented in the 81 proposals that were considered by the committee. They comprised a cross section of the biomolecular dynamics field in academia, industry and government including an array of both senior and junior investigators. The committee was assisted by two external reviewers,1 who 1

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  • Molecular dynamics (MD) simulations have played increasing roles in our understanding of physical and chemical processes of complex systems and in advancing science and technology. Over the past forty years, MD simulations have made great progress from developing sophisticated theories for treating complex systems to broadening applications to a wide range of scientific and technological fields. The chapters of Molecular Dynamics are a reflection of the most recent progress in the field of MD simulations....

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  • It is often said that computers are revolutionizing science and engineering. By using computers we are able to construct complex engineering designs such as space shuttles. We are able to compute the properties of the universe as it was fractions of a second after the big bang. Our ambitions are ever-increasing. We want to create even more complex designs such as better spaceships, cars, medicines, computerized cellular phone systems, and the like. We want to understand deeper aspects of nature. These are just a few examples of computer-supported modeling and simulation.

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  • We have developed a new formulation for fast calculation of far-field force of fast multipole method (FMM)in molecular dynamics simulations. FMM is a linear algorithm to calculate force for molecular dynamics simulations. GRAPE is a special-purpose computer dedicated to Coulombic force calculation. It runs 100-1000 times faster than normal computer at the same price. However FMM cannot be implemented directly on GRAPE. We have succeeded to implement FMM on GRAPE and developed a new formulation for far-field force calculation. ...

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  • Molecular dynamics simulations employing a combined quantum mechani-cal and molecular mechanical potential have been carried out to elucidate the reaction mechanism of the hydrolysis of a cyclic nucleotide cAMP sub-strate by phosphodiesterase 4B (PDE4B).

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  • During the past two decades, reductionist biological science has generated new empirical data on the molecular foundations of biological structure and function at an accelerating rate. The list of organisms whose complete genomes have been sequenced is growing by the week. Annotations of these sequences are becoming more comprehensive, and databases of protein structure are growing at impressive, indeed formerly unimaginable rates.

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  • This book is divided into different research areas relevant in Bioinformatics such as biological networks, next generation sequencing, high performance computing, molecular modeling, structural bioinformatics, molecular modeling and intelligent data analysis. Each book section introduces the basic concepts and then explains its application to problems of great relevance, so both novice and expert readers can benefit from the information and research works presented here.

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  • Before we describe the current books, let us first briefly compare them to the previous book in retrospective. First of all, there were some very promising directions a decade ago that unfortunately did not meet the expectations. Molecular biology and genetics, particularly in regards to expression of stress proteins and other pathways related to the cell injury, have not introduced any serious breakthroughs except for the use of ROCK inhibitors for cryopreservation of human embryonic and induced pluripotent stem cells.

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  • Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: The molecular dynamic simulation on impact and friction characters of nanofluids with many nanoparticles system

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  • Molecular markers present numerous advantages over conventional phenotype based alternatives.

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  • Modelling and simulation are disciplines of major importance for science and engineering. There is no science without models, and simulation has nowadays become a very useful tool, sometimes unavoidable, for development of both science and engineering. The main attractive feature of cellular automata is that, in spite of their conceptual simplicity which allows an easiness of implementation for computer simulation, as a detailed and complete mathematical analysis in principle, they are able to exhibit a wide variety of amazingly complex behaviour....

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  • This book focuses on the Fourier transform applications in the analysis of some types of materials. The field of Fourier transform has seen explosive growth during the past decades, as phenomenal advances both in research and application have been made. During the preparation of this book, we found that almost all the textbooks on materials analysis have a section devoted to the Fourier transform theory. Most of those describe some formulas and algorithms, but one can easily be lost in seemingly incomprehensible mathematics.

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  • In the quest for knowledge, it is not uncommon for researchers to push the limits of simulation techniques to the point where they have to be adapted or totally new techniques or approaches become necessary. True multiscale modeling techniques are becoming increasingly necessary given the growing interest in materials and processes on which large-scale properties are dependent or that can be tuned by their low-scale properties. An example would be nanocomposites, where embedded nanostructures completely change the matrix properties due to effects occurring at the atomic level.

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  • Some of the POPs targeted by the Stockholm Convention are already virtually obsolete. Their toxic effects became obvious early on and they have been banned or severely restricted in many countries for years or even decades. Replacement chemicals and techniques are in place. The remaining challenge is to find any leftover stocks and prevent them from being used. Some developing countries may need financial support to dispose of these stocks and replace them with chemicals whose benefits outweigh their risks....

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  • We analyse the mathematical structure of portfolio credit risk models with particular regard to the modelling of dependence between default events in these models. We explore the role of copulas in latent variable models (the approach that underlies KMV and CreditMetrics) and use non-Gaussian copulas to present extensions to standard industry models. We explore the role of the mixing distribution in Bernoulli mixture models (the approach underlying CreditRisk+) and derive large portfolio approximations for the loss distribution.

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  • Tuyển tập các báo cáo nghiên cứu về sinh học được đăng trên tạp chí y học Molecular Biology cung cấp cho các bạn kiến thức về ngành sinh học đề tài: A simulation study comparing supertree and combined analysis methods using SMIDGen...

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  • Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Mechanical characterization of nanoindented graphene via molecular dynamics simulations

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