In studying biology, one of the more difficult factors to predict is how parents' attributes will affect their children and how those children will affect their own children. Organizing and calculating those vast statistics can become extremely tedious without the proper mathematical and reproductive knowledge. Attractors and Higher Dimensions in Population and Molecular Biology: Emerging Research and Opportunities is a collection of innovative research on the methods and applications of populat...
Theory and Practice of MO Calculations on Organic Molecules
by I.G. Czismadia
Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the forma...
Highly Accurate Spectroscopic Parameters from Ab Initio Calculations (BestMasters)
by Christopher J. Stein
In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.
Methods in Computational Chemistry
Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip- tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contemporary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowofthep...
Quantum Dynamics and Laser Control for Photochemistry (Springer Theses)
by Matthieu Sala
The central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses. This work encompasses different cutting-edge methods in quantum chemistry, quantum dynamics and for the rigorous description of the interaction of light and matter at the molecular level. It provides a general quantum mechanical framework for the description of chemical processes guided by laser pulses, in particular near...
Computer–Based Structure Elucidation from Spectral Data (Lecture Notes in Chemistry, #89)
by Mikhail E Elyashberg and Antony J. Williams
Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as we...
This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologicall...
Molecular Modeling and Dynamics of Bioinorganic Systems (Nato Science Partnership Subseries: 3, #41)
A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics...
Molecular Similarity and Reactivity (Understanding Chemical Reactivity, #14)
In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical properties and in their chemical reactions, provides a basis for their classification, characterization, and scientific description. Ultimately, the recognition and analysis of molecular similarities serve as the basis of an understanding of molecular structures and properties, and rep resent the first steps in the develo...
Stepping Stones to Synthetic Biology (The Frontiers Collection)
by Sergio Carra
This book explores fascinating topics at the edge of life, guiding the reader all the way from the relation of life processes to the second law of thermodynamics and the abundance of complex organic compounds in the universe through to the latest advances in synthetic biology and metabolic engineering. The background to the book is the extraordinary scientific adventures that are being undertaken as progress is made toward the creation of an artificial cell and the control of life processes. Thi...
Energy Landscapes, Inherent Structures, and Condensed-Matter Phenomena
by Frank H. Stillinger
This book presents an authoritative and in-depth treatment of potential energy landscape theory, a powerful analytical approach to describing the atomic and molecular interactions in condensed-matter phenomena. Drawing on the latest developments in the computational modeling of many-body systems, Frank Stillinger applies this approach to a diverse range of substances and systems, including crystals, liquids, glasses and other amorphous solids, polymers, and solvent-suspended biomolecules. Still...
Kinetics in Condensed Matter and at Surfaces covers the basic concepts of mean force and diffusion, response to external fields and to driving forces, stochastic descriptions, and classical dynamics simulations. It also deals with energy and electron transfer, reactions in liquids and solids, photoinduced kinetics, and kinetics at surfaces. It introduces realistic intermolecular forces and computational methods needed to interpret experiments and predict the outcome of measurements. The two fina...
Calixarenes 50th Anniversary: Commemorative Issue
We are proud to celebrate the 50th anniversary of the calixarenes. In 1944, Zinke and Ziegler proposed a cyclotetrameric structure for an oligomer extracted from the condensation product mixture obtained by reacting p-tert-butyl phenol with formaldehyde in the presence of sodium hydroxide. Fifty years on, calixarenes are the basis of many different areas of chemical research, with development occurring at an increasing pace over the past decade in particular. The present volume does not...
Biomolecular Structure and Dynamics (NATO Science Series: E: Applied Sciences, v. 342) (Nato Science Series E:, #342)
This volume describes current fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomo...
Modeling and Numerical Simulations I (Modern Aspects of Electrochemistry, #43)
This volume is meant as an introductory resource aimed at practitioners of electrochemistry research, technology and development mainly at the atomic, molecular or macromolecular levels. Emphasis is placed at length scales in the 1-100 nm range. The aim of the volume is to help provide understanding of electrochemical phenomena and materials at the nanoscale through modeling and numeric simulations. It is also designed to serve as a means to create and use structures.
Computational Modelling of the Human Islet Amyloid Polypeptide (Springer Theses)
by Katrine Kirkeby Skeby
This thesis offers readers a comprehensive introduction to amyloid proteins and the computational methods used with them. Katrine Skeby critically assesses and compares both the literature and the experiments performed by other researchers, which further elevates the quality and relevance of her own work. Amyloid proteins are highly complex, and this research provides unparalleled insights, especially with regard to the origin of cytotoxicity and to developing technologies for early detection, r...
Computer Simulations of Protein Structures and Interactions (Lecture Notes in Chemistry, #66)
by Serafin Fraga, J.M.Robert Parker, and Jennifer M. Pocock
Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of...
Low-Energy Electrons
Low-energy electrons are ubiquitous in nature and play an important role in natural phenomena as well as many potential and current industrial processes. Authored by 16 active researchers, this book describes the fundamental characteristics of low-energy electron–molecule interactions and their role in different fields of science and technology, including plasma processing, nanotechnology, and health care, as well as astro- and atmospheric physics and chemistry. The book is packed with illustrat...
Annual Reports on Computational Chemistry (Annual Reports in Computational Chemistry)
Annual Reports in Computational Chemistry, Volume 16, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
How computer animation technologies became vital visualization tools in the life sciences Who would have thought that computer animation technologies developed in the second half of the twentieth century would become essential visualization tools in today’s biosciences? This book is the first to examine this phenomenon. Molecular Capture reveals how popular media consumption and biological knowledge production have converged in molecular animations—computer simulations of molecular and cellular...