02619nam 2200529 450 991073603100332120231020211212.03-031-34839-710.1007/978-3-031-34839-6(CKB)27901361400041(DE-He213)978-3-031-34839-6(MiAaPQ)EBC30766900(Au-PeEL)EBL30766900(PPN)272261068(MiAaPQ)EBC30670585(Au-PeEL)EBL30670585(EXLCZ)992790136140004120231020d2023 uy 0engurnn|008mamaatxtrdacontentcrdamediacrrdacarrierComputer Simulations in Molecular Biology /Hiqmet KamberajFirst edition.Cham, Switzerland :Springer Nature Switzerland AG,[2023]©20231 online resource (XIII, 298 p. 122 illus., 102 illus. in color.) Scientific Computation Series9783031348389 Includes bibliographical references and index.Quantum Mechanics Molecular Dynamics in Simulations -- Basis Set Functions -- Semi-Empirical Quantum Mechanics Molecular Dynamics -- Machine Learning Quantum Mechanics Molecular Dynamics -- Quantum Mechanics Simulations Package.This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning approaches. The book also provides a Python GUI and tutorials for simulating molecular biological systems and presents case studies of quantum mechanics simulations for predicting electronic properties. Its pedagogical formatting makes it easy for students to understand and follow and has been praised for providing clear and detailed explanations of complex topics. This book is ideal for graduate students and researchers in theoretical and computational biophysics, physics, chemistry, and materials science, as well as postgraduates in applied mathematics, computer science, and bioinformatics.Scientific computation.Molecular biologyComputer simulationQuantum theoryComputer simulationMolecular biologyComputer simulation.Quantum theoryComputer simulation.572.80285Kamberaj Hiqmet843402MiAaPQMiAaPQMiAaPQBOOK9910736031003321Computer Simulations in Molecular Biology3564537UNINA