Hybrid Methods of Molecular Modeling, Andrei L. Tchougr?eff
Автор: Jianzhong Wu Название: Variational Methods in Molecular Modeling ISBN: 9811025002 ISBN-13(EAN): 9789811025006 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors.
All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Автор: S.P. Gupta Название: QSAR and Molecular Modeling ISBN: 1402053940 ISBN-13(EAN): 9781402053948 Издательство: Springer Рейтинг: Цена: 18860.00 р. Наличие на складе: Поставка под заказ.
Описание: "QSAR and Molecular Modeling" includes all the fundamentals of these approaches developed so far. Starting with the fundamentals of drug-receptor interactions, it covers various statistical approaches, different 2D QSAR methodologies, theories and values of useful variables governing biological activities, and popular 3D molecular modeling approaches.Graduate and postgraduate students of biological, pharmaceutical and chemical sciences along with those working in drug industries and research institutes will find this book of immense use.
Introduction to computer simulations in modern science.- Theoretical approaches for multiscale computer simulations.- Atomic clusters and nanoparticles.- Biomolecular systems.- Nanostructured materials.- Composite materials and hybrid molecular systems.- Crystals, liquids, gases.- Thermo-mechanical properties of materials and related phenomena.- Dynamical molecular processes and related phenomena.- Multiscale phenomena.- Emerging Technologies.- Future outlook.
Описание: This book shows how molecular modeling is used to understand materials and solve relevant problems. Coverage includes attempts to reach the atomistic and submicron scales, the relationship between structures and mechanical performance of materials.
Автор: H?ltje Название: Molecular Modeling - Basic Principles and Applications 3e ISBN: 3527315683 ISBN-13(EAN): 9783527315680 Издательство: Wiley Рейтинг: Цена: 11563.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Umfassend und pr zise, besonders f 1/4r Anf nger gut verst ndlich: Dieser Band erkl rt die Grundlagen der Molek 1/4lmodellierung kompetent und nachvollziehbar. Ausf 1/4hrlichen Informationen zur Modellierung von kleinen Molek 1/4len und Proteinen folgen durchgearbeitete Beispiele, die dem Leser den Weg zum ersten eigenen Experiment ebnen. Neu in dieser dritten Auflage ist ein Kapitel zur Chemogenomik, das (gemeinsam mit dem 1/4berarbeiteten und erweiterten Beispiel zur Behandlung komplizierterer Biomolek 1/4le) den gegenw rtigen Trend zur chemischen Biologie widerspiegelt. Die Autoren, erfahrene Dozenten in diesem Themenbereich, garantieren die Praxistauglichkeit des Bandes als Begleiter einschl giger Vorlesungen. F 1/4r Fachleute interessant: Als einziges gegenw rtig erh ltliches Werk enth lt das Buch einen systematischen Vergleich der M glichkeiten und Grenzen moderner MM-Verfahren und entsprechender Software-Pakete.
Автор: Jean-Louis Rivail; Manuel Ruiz-Lopez; Xavier Assfe Название: Quantum Modeling of Complex Molecular Systems ISBN: 3319361422 ISBN-13(EAN): 9783319361420 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
Addressing the Issues of Non-Additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics, Noad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia, Christophe Narth, Louis Lagardere, Filippo lipparini, Jean-Philippe Piquemal.- Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptative QM/MM, T. Jiang, J.M. Boereboom, C. Michel, P. Fleurat-Lessard, R.E. Bulo.- Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics, Soroosh Pezeshki, Hai Lin.- Probing Proton Transfer Reactions in Molecular Dynamics- A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models, Thomas S. Hofer.- Accelerating QM/MM Calculations by Using the Mean Field Approximation, M. Elena Martнn, M. Luz Sбnchez, Aurora Muсoz-Losa, Ignacio Fdez. Galvбn, Manuel A. Aguilar.- Development of a Massively Parallel QM/MM Approach Combined with a Theory of Solutions, Hideaki Takahashi, Nobuyuki Matubayasi.- Structure and Electronic Properties of Liquids and Complex Molecular Systems in Solution: Coupling Many-Body Energy Decomposition Schemes to Born-Oppenheimer Molecular Dynamics, Benedito J. C. Cabral, K. Coutinho, and S. Canuto.- Free Energy Gradient Method and its Recent Related Developments: Free Energy Optimization and Vibrational Frequency Analysis in Solution, Yukichi Kitamura, Norio Ta
kenaka, Yoshiyuki Koyano, Masataka Nagaoka.- Towards an Accurate Model for Halogens in Aqueous Solutions, M. I. Bernal-Uruchurtu, A. Alcaraz Torres, F. A. Batista Romero, R. Hernбndez-Lamoneda.- Theoretical Studies of the Solvation of abundant Toxic Mercury Species in Aqueous Media, Jorge Ivбn Amaro-Estrada and Alejandro Ramнrez-Solнs.- Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces, Marilia T. C. Martins-Costa and M. F. Ruiz-Lуpez.- QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems, Benedetta Mennucci.- The Non Empirical Local Self Consistent Field Method. Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems, Jean-Louis Rivail, Antonio Monari, Xavier Assfeld.- Computational Study of the Initial Step in the Reaction Mechanism of Dehaloperoxidase A. Consistent Assignment of the Protonation of Residues at the Active Site and the Movement of the His55 Residue, Fiorentina Bottinelli, Patricia Saenz-Mйndez, Oscar N. Ventura.- Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods. An Application to Dihydrofalate Reductase, J. Javier Ruiz-Pernнa, Vicent Moliner, Iсaki Tuсуn.- Multistate Modelling of In-Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles, Xingchen Liu, Baojing Zhou, Farouq Ahmed, Alexander Tkalych, Akira Miyamoto and Dennis R. Salahub.- Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems, Vincenzo Barone, Enrico Benassi, Ivan Carnimeo.
Описание: This book reports on cutting-edge modeling techniques, methodologies and tools used to understand, design and engineer nanoscale communication systems, such as molecular communication systems.
Описание: Written by well-known and international authors, this first book on this hot topic comprehensively conveys expert knowledge from surface science to both chemists and engineers. A one-stop reference for everyone interested in heterogeneous catalysis.
Описание: 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.
ООО "Логосфера " Тел:+7(495) 980-12-10 www.logobook.ru
