Computational methods molecular modelling (15 résultats)

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Taschenbuch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics.The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.…

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Etat : New. Arup Kumar Ghosh is an assistant professor at Sardar Vallabhbhai National Institute of Technology (SVNIT), India. His research areas include molecular spectroscopy, environmental chemistry, atmospheric chemistry, and photochemistry. His expertise .

Buch. Etat : Neu. Neuware - Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking and dynamics, are being widely used for molecular modelling to calculate molecular geometries, electronic and thermodynamic properties, kinetics and transition states, spectra, and several other properties. With the advancement of computational technologies and the availability of user-friendly software, the ease with which computational calculations can be done even without any knowledge of the underlying principles has attracted people, including theoreticians working in other fields, to start using computational chemistry. Nevertheless, it becomes very important for a researcher to understand what computational methods can predict and what they cannot. Hence, some basic theoretical knowledge is essential for utilizing the various tools of computational chemistry to reduce the computational time and computational search space and refine their results. This book provides a basic understanding as well as relevant examples in the field of molecular modelling and docking, which will benefit a wide range of readers, including students (undergraduate, graduate, and post-graduate), new researchers, established scientists, and academicians.…

Buch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - This book brings together a rigorously peer-reviewed selection of research papers reflecting recent developments in pharmaceutical sciences, clinical therapeutics, and analytical approaches in healthcare.This book covers a broad range of topics, including computational drug discovery and molecular modelling, advanced pharmaceutical formulation and nanotechnology, evidence synthesis via systematic reviews and meta-analyses, pharmacogenetics, and the application of artificial intelligence in healthcare practice. This book demonstrates sound methodology and scientific relevance, with an emphasis on translational research and emerging practices in pharmaceutical and health sciences.Intended for researchers, academicians, postgraduate students, and professionals in the pharmaceutical and health sciences, the book brings together peer-reviewed scholarly work and contribute to the growing body of indexed literature supporting evidence-based, technology-enabled healthcare practice.…

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Hardcover. Etat : new. Hardcover. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking and dynamics, are being widely used for molecular modelling to calculate molecular geometries, electronic and thermodynamic properties, kinetics and transition states, spectra, and several other properties. With the advancement of computational technologies and the availability of user-friendly software, the ease with which computational calculations can be done even without any knowledge of the underlying principles has attracted people, including theoreticians working in other fields, to start using computational chemistry. Nevertheless, it becomes very important for a researcher to understand what computational methods can predict and what they cannot. Hence, some basic theoretical knowledge is essential for utilizing the various tools of computational chemistry to reduce the computational time and computational search space and refine their results. This book provides a basic understanding as well as relevant examples in the field of molecular modelling and docking, which will benefit a wide range of readers, including students (undergraduate, graduate, and post-graduate), new researchers, established scientists, and academicians. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking. This item is printed on demand. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

HRD. Etat : New. New Book. Shipped from UK. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.

Hardcover. Etat : new. Hardcover. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking and dynamics, are being widely used for molecular modelling to calculate molecular geometries, electronic and thermodynamic properties, kinetics and transition states, spectra, and several other properties. With the advancement of computational technologies and the availability of user-friendly software, the ease with which computational calculations can be done even without any knowledge of the underlying principles has attracted people, including theoreticians working in other fields, to start using computational chemistry. Nevertheless, it becomes very important for a researcher to understand what computational methods can predict and what they cannot. Hence, some basic theoretical knowledge is essential for utilizing the various tools of computational chemistry to reduce the computational time and computational search space and refine their results. This book provides a basic understanding as well as relevant examples in the field of molecular modelling and docking, which will benefit a wide range of readers, including students (undergraduate, graduate, and post-graduate), new researchers, established scientists, and academicians. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking. This item is printed on demand. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability.…

Hardcover. Etat : new. Hardcover. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking and dynamics, are being widely used for molecular modelling to calculate molecular geometries, electronic and thermodynamic properties, kinetics and transition states, spectra, and several other properties. With the advancement of computational technologies and the availability of user-friendly software, the ease with which computational calculations can be done even without any knowledge of the underlying principles has attracted people, including theoreticians working in other fields, to start using computational chemistry. Nevertheless, it becomes very important for a researcher to understand what computational methods can predict and what they cannot. Hence, some basic theoretical knowledge is essential for utilizing the various tools of computational chemistry to reduce the computational time and computational search space and refine their results. This book provides a basic understanding as well as relevant examples in the field of molecular modelling and docking, which will benefit a wide range of readers, including students (undergraduate, graduate, and post-graduate), new researchers, established scientists, and academicians. Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking. This item is printed on demand. Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability.…