Biomolecular Interfaces

Biomolecular Interfaces
Author: Ariel Fernández Stigliano
Publisher: Springer
Total Pages: 380
Release: 2015-04-20
Genre: Science
ISBN: 3319168509

The book focuses on the aqueous interface of biomolecules, a vital yet overlooked area of biophysical research. Most biological phenomena cannot be fully understood at the molecular level without considering interfacial behavior. The author presents conceptual advances in molecular biophysics that herald the advent of a new discipline, epistructural biology, centered on the interactions of water and bio molecular structures across the interface. The author introduces powerful theoretical and computational resources in order to address fundamental topics such as protein folding, the physico-chemical basis of enzyme catalysis and protein associations. On the basis of this information, a multi-disciplinary approach is used to engineer therapeutic drugs and to allow substantive advances in targeted molecular medicine. This book will be of interest to scientists, students and practitioners in the fields of chemistry, biophysics and biomedical engineering.

Molecular Modeling and Multiscaling Issues for Electronic Material Applications

Molecular Modeling and Multiscaling Issues for Electronic Material Applications
Author: Artur Wymyslowski
Publisher: Springer
Total Pages: 203
Release: 2014-11-20
Genre: Technology & Engineering
ISBN: 3319128620

This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.

Molecular Modeling of Surfactant-covered Oil-water Interfaces

Molecular Modeling of Surfactant-covered Oil-water Interfaces
Author: Ashish Gupta
Publisher:
Total Pages:
Release: 2008
Genre:
ISBN:

To obtain the solute transport rate, we develop a Langevin equation for the solute transport. It is frequently assumed that the fluctuations of the thermal random force are adequately described by the white noise, i.e. that the correlation time of the random force is much smaller than the characteristic time of the solute transport. We demonstrate that although this assumption is correct when the solute is located sufficiently far from the interface, the correlation time of the random force becomes significant within a very narrow (less than 1 nm wide) region of the interface. We demonstrate that the slow fluctuations of the random force in this narrow region are caused by fluctuations of the interface. Unlike the random collisions of the solute with the solvent molecules in homogeneous fluids, the interface fluctuations change the composition of the solvation shell of the solute. We propose a multi-dimensional Langevin equation which explicitly accounts for the solute interface coupling and validate it for surfactant-free and surfactant-covered interfaces. The strength of the solute-interface coupling is determined by the magnitude of the protrusions of the interface formed when solute is constrained in the vicinity of the interface. Similar phenomena is expected to occur in other interfacial systems such as lipid bilayers.

Applying Molecular and Materials Modeling

Applying Molecular and Materials Modeling
Author: Phillip Westmoreland
Publisher: Springer Science & Business Media
Total Pages: 58
Release: 2002-10-31
Genre: Science
ISBN: 9781402009068

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Molecules in Interaction with Surfaces and Interfaces

Molecules in Interaction with Surfaces and Interfaces
Author: Reinhold Haberlandt
Publisher: Springer Science & Business Media
Total Pages: 546
Release: 2004-03-15
Genre: Technology & Engineering
ISBN: 9783540205395

The study of the interaction of molecules with surfaces and interfaces is of great importance for the understanding of adsorption and catalysis on solid surfaces, the complex properties of molecules on fluid interfaces and the relationship between structure and functionality in macromolecular biological systens. It is the aim of this volume to present and analyse in a comprehensive and accesible way the methodical achievements and the recent proress in this field. The broadness of both scope and selection of the topics should help in particular non-expert readers to become familiar with this exciting field of research.

Quantum Modeling of Complex Molecular Systems

Quantum Modeling of Complex Molecular Systems
Author: Jean-Louis Rivail
Publisher: Springer
Total Pages: 524
Release: 2015-10-13
Genre: Science
ISBN: 3319216260

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Molecular Modeling of Geochemical Reactions

Molecular Modeling of Geochemical Reactions
Author: James D. Kubicki
Publisher: John Wiley & Sons
Total Pages: 436
Release: 2016-07-12
Genre: Science
ISBN: 1118845080

Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.