Reviews in Computational Chemistry (Kenny Lipkowitz B.).

В этом издании принимают участие ведущие ученые со всего мира, создавшие уникальные главы, ориентированные как на начинающих специалистов в области молекулярного моделирования, так и на опытных вычислительных химиков. В первой главе показано, как молекулярное моделирование пептидомиметиков играет ключевую роль в разработке лекарственных препаратов. Приводятся конкретные примеры успешного компьютерного дизайна лекарств. Во второй главе дано исчерпывающее изложение методов термодинамических возмущений и термодинамической интеграции в молекулярно-динамических симуляциях. Еще три главы посвящены молекулярному моделированию углеводов, лучшим эмпирическим силовым полям для использования в молекулярной механике и молекулярной форме как полезному количественному дескриптору.

This book unites a distinguished group of computational chemistry scientists worldwide, each author contributing a chapter that will be welcomed with equal enthusiasm by both molecular biologists and physical chemists. Chapter 1 provides a compelling overview on the critical role that peptidomimetics play in modern drug development strategies, including instructive examples from state-of-the-art computer-generated drug design methodologies. Long-established and cutting-edge thermodynamics and statistical mechanicians, depicted in an elegant presentation in Chapter 2, demonstrate purely theoretical as well as semi-empirical methodologies that facilitate synergistically interactive molecular dynamic analysis. Perspectives on studies on carbohydrate structure and dynamics, utilizing the best atomistic force fields in terms of accuracy and efficiency within the context of molecular mechanics simulations, form the overarching theme of subsequent Chapter 3. The final chapter, through application of exhaustive molecular geometry as unique manifestation of structural diversification, shed new light on its multiplying utility as perceptive quantitative descriptor, dethroning previously held assumptions implied in classic chemical quantization.

In this volume, a select group of leading scientists join forces to create original chapters designed specifically for both beginners and experienced computer modelers. In Chapter One, the crucial role of molecular modeling in drug discovery is discussed, while specific examples of computer-assisted drug design are described.

Chapter Two provides a comprehensive examination of approaches to thermodynamic perturbation and thermodynamic integration in molecular dynamics simulation. Additionally, three chapters discuss molecular modeling of different carbohydrate compounds, selection of the most appropriate empirical force fields in molecular mechanics simulations, and utilization of molecular shapes as quantitative descriptors. The clarity and accessibility of these presentations will make this book a valued resource for computational chemists and those wishing to learn more about the field.