Molecular dynamics [Documento electrónico] / Ben Leimkuhler, Charles Matthews : with deterministic and stochastic numerical methods
Language: eng.Country: US - United States of America.Publication: Cham : Springer International Publishing, 2015Description: XXII, 443 p. 95 il.ISBN: 978-3-319-16375-8.Series: Interdisciplinary applied mathematicsSubject - Topical Name: Biomatemática | Matemática para engenheiros Online Resources:Click here to access onlineItem type | Current library | Collection | Call number | Copy number | Status | Date due | Barcode | |
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QH323.5.SPR FCT 95279 Mathematics for life science and medicine | QH323.5.SPR FCT 95431 Modelli matematici in biologia | QH323.5.SPR FCT 96436 Parabolic equations in biology, growth, reaction, movement and diffusion | QH323.5.SPR FCT 96517 Molecular dynamics, with deterministic and stochastic numerical methods | QH323.5.SPR FCT 96615 Stochastic analysis of biochemical systems | QH323.5.SPR FCT 96736 An operator semigroup in mathematical genetics | QH323.5.SPR FCT 96775 Applications of dynamical systems in biology and medicine |
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This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method. .
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