The Resource New algorithms for macromolecular simulation, Benedict Leimkhuhler ... [et al.], (electronic resource)

New algorithms for macromolecular simulation, Benedict Leimkhuhler ... [et al.], (electronic resource)

Label
New algorithms for macromolecular simulation
Title
New algorithms for macromolecular simulation
Statement of responsibility
Benedict Leimkhuhler ... [et al.]
Contributor
Provider
Subject
Genre
Language
eng
Summary
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art
Member of
Cataloging source
GW5XE
Image bit depth
0
LC call number
QP517.M3
LC item number
N49 2006eb
Literary form
non fiction
NAL call number
QP801.P64
NAL item number
N49 2006
Nature of contents
dictionaries
NLM call number
  • 2006 C-393
  • QD 480
NLM item number
N532 2006
http://library.link/vocab/relatedWorkOrContributorName
  • SpringerLink
  • Leimkuhler, B
Series statement
Lecture Notes in Computational Science and Engineering,
Series volume
49
http://library.link/vocab/subjectName
  • Molecules
  • Algorithms
  • Computer simulation
  • Models, Molecular
  • Algorithms
  • Computer Simulation
  • Macromolecular Substances
  • Macromolécules
  • Algorithmes
  • SCIENCE
  • Algorithms
  • Computer simulation
  • Molecules
  • Informatique
Label
New algorithms for macromolecular simulation, Benedict Leimkhuhler ... [et al.], (electronic resource)
Instantiates
Publication
Antecedent source
mixed
Bibliography note
Includes bibliographical references
Color
not applicable
Contents
Macromolecular Models: From Theories to Effective Algorithms -- Membrane Protein Simulations: Modelling a Complex Environment -- Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes -- Exploring the Connection Between Synthetic and Natural RNAs in Genomes: A Novel Computational Approach -- Learning to Align Sequences: A Maximum-Margin Approach -- Minimization of Complex Molecular Landscapes -- Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface -- The Protein Folding Problem -- Dynamical and Stochastic-Dynamical Foundations for Macromolecular Modelling -- Biomolecular Sampling: Algorithms, Test Molecules, and Metrics -- Approach to Thermal Equilibrium in Biomolecular Simulation -- The Targeted Shadowing Hybrid Monte Carlo (TSHMC) Method -- The Langevin Equation for Generalized Coordinates -- Metastability and Dominant Eigenvalues of Transfer Operators -- Computation of the Free Energy -- Free Energy Calculations in Biological Systems. How Useful Are They in Practice? -- Numerical Methods for Calculating the Potential of Mean Force -- Replica-Exchange-Based Free-Energy Methods -- Fast Electrostatics and Enhanced Solvation Models -- Implicit Solvent Electrostatics in Biomolecular Simulation -- New Distributed Multipole Metdhods for Accurate Electrostatics in Large-Scale Biomolecular Simulations -- Quantum-Chemical Models for Macromolecular Simulation -- Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules -- Quantum Chemistry Simulations of Glycopeptide Antibiotics -- Panel Discussion
Dimensions
unknown
Extent
1 online resource (xvi, 362 p.)
File format
multiple file formats
Form of item
  • online
  • electronic
Isbn
9783540255420
Level of compression
uncompressed
Other physical details
ill.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
Stock number
978-3-540-25542-0
System control number
  • (OCoLC)262692432
  • (OCoLC)ocn262692432
Label
New algorithms for macromolecular simulation, Benedict Leimkhuhler ... [et al.], (electronic resource)
Publication
Antecedent source
mixed
Bibliography note
Includes bibliographical references
Color
not applicable
Contents
Macromolecular Models: From Theories to Effective Algorithms -- Membrane Protein Simulations: Modelling a Complex Environment -- Modeling and Simulation Based Approaches for Investigating Allosteric Regulation in Enzymes -- Exploring the Connection Between Synthetic and Natural RNAs in Genomes: A Novel Computational Approach -- Learning to Align Sequences: A Maximum-Margin Approach -- Minimization of Complex Molecular Landscapes -- Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface -- The Protein Folding Problem -- Dynamical and Stochastic-Dynamical Foundations for Macromolecular Modelling -- Biomolecular Sampling: Algorithms, Test Molecules, and Metrics -- Approach to Thermal Equilibrium in Biomolecular Simulation -- The Targeted Shadowing Hybrid Monte Carlo (TSHMC) Method -- The Langevin Equation for Generalized Coordinates -- Metastability and Dominant Eigenvalues of Transfer Operators -- Computation of the Free Energy -- Free Energy Calculations in Biological Systems. How Useful Are They in Practice? -- Numerical Methods for Calculating the Potential of Mean Force -- Replica-Exchange-Based Free-Energy Methods -- Fast Electrostatics and Enhanced Solvation Models -- Implicit Solvent Electrostatics in Biomolecular Simulation -- New Distributed Multipole Metdhods for Accurate Electrostatics in Large-Scale Biomolecular Simulations -- Quantum-Chemical Models for Macromolecular Simulation -- Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules -- Quantum Chemistry Simulations of Glycopeptide Antibiotics -- Panel Discussion
Dimensions
unknown
Extent
1 online resource (xvi, 362 p.)
File format
multiple file formats
Form of item
  • online
  • electronic
Isbn
9783540255420
Level of compression
uncompressed
Other physical details
ill.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
Stock number
978-3-540-25542-0
System control number
  • (OCoLC)262692432
  • (OCoLC)ocn262692432

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