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).
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.
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.
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
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....
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
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. ...
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).
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.
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.
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
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
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....
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
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
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....
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.
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: Molecular Dynamics Simulations of the Roller Nanoimprint Process: Adhesion and Other Mechanical Characteristics