A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.

The observation and manipulation of individual molecules is one of the most exciting developments in modern molecular science. Single Molecule Science: Physical Principles and Models provides an introduction to the mathematical tools and physical theories needed to understand, explain, and model single-molecule observations. This book explains the physical principles underlying the major classes of single-molecule experiments such as fluorescence measurements, force-probe spectroscopy, and nanopore experiments. It provides the framework needed to understand single-molecule phenomena by introducing all the relevant mathematical and physical concepts, and then discussing various approaches to the problem of interpreting single-molecule data. The essential concepts used throughout this book are explained in the appendices and the text does not assume any background beyond undergraduate chemistry, physics, and calculus. Every effort has been made to keep the presentation self-contained and derive results starting from a limited set of fundamentals, such as several simple models of molecular dynamics and the laws of probability. The result is a book that develops essential concepts in a simple yet rigorous way and in a manner that is accessible to a broad audience.

The observation and manipulation of individual molecules is one of the most exciting developments in modern molecular science. Single Molecule Science: Physical Principles and Models provides an introduction to the mathematical tools and physical theories needed to understand, explain, and model single-molecule observations. This book explains the physical principles underlying the major classes of single-molecule experiments such as fluorescence measurements, force-probe spectroscopy, and nanopore experiments. It provides the framework needed to understand single-molecule phenomena by introducing all the relevant mathematical and physical concepts, and then discussing various approaches to the problem of interpreting single-molecule data. The essential concepts used throughout this book are explained in the appendices and the text does not assume any background beyond undergraduate chemistry, physics, and calculus. Every effort has been made to keep the presentation self-contained and derive results starting from a limited set of fundamentals, such as several simple models of molecular dynamics and the laws of probability. The result is a book that develops essential concepts in a simple yet rigorous way and in a manner that is accessible to a broad audience.