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Computer Modeling of Chemical Reactions in Enzymes and Solutions
This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Simulating Enzyme Reactivity
Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.
Theory and Applications of the Empirical Valence Bond Approach
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
From Kibbutz Fish Ponds to Nobel Prize
"This is an autobiography of Arieh Warshel, the only Nobel Laureate who grew up in a kibbutz. It narrates the pivotal moments of his life leading up to his Nobel Prize, and provides a description of the emergence of the new major field of computational biology"--
Computational and Structural Approaches to Drug Discovery
This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the physiological factors of pharmacology, a key area, is explored.
Quantum Tunnelling in Enzyme-catalysed Reactions
In recent years, there has been an explosion in knowledge and research associated with the field of enzyme catalysis and H-tunneling. Rich in its breath and depth, this introduction to modern theories and methods of study is suitable for experienced researchers those new to the subject. Edited by two leading experts, and bringing together the foremost practitioners in the field, this up-to-date account of a rapidly developing field sits at the interface between biology, chemistry and physics. It covers computational, kinetic and structural analysis of tunnelling and the synergy in combining these methods (with a major focus on H-tunneling reactions in enzyme systems). The book starts with a ...
Computational Approaches in Cheminformatics and Bioinformatics
A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure,...
Spinach On The Ceiling: The Multifaceted Life Of A Theoretical Chemist
'Karplus's tales of a turbulent graduate school experience at Caltech will inspire readers to muster fortitude when everything seems to be spinning out of control. Karplus balances rigorous scientific discussions with refreshing chapters expounding his passion for photography and gastronomy.'Nature Chemistry, May 2020Nobel Laureate Martin Karplus was eight when his family fled Nazi-occupied Austria via Switzerland and France for the United States. He would later credit his life as a refugee as a decisive influence on his world view and approach to science.Spinach on the Ceiling is an autobiographical telling of Karplus' life story, and how it led him to win the Nobel Prize in Chemistry in 20...
Molecular Modelling for Beginners
Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.
Computational Approaches to Protein Dynamics
The Latest Developments on the Role of Dynamics in Protein FunctionsComputational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, an
