Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering
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Published By Springer Berlin Heidelberg

9783540632429, 9783642583605

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Estimating Relative Free Energies from a Single Simulation of the Initial State

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_8 ◽

1999 ◽

pp. 149-162

Author(s):

Alan E. Mark ◽

Heiko Schäfer ◽

Haiyan Liu ◽

Wilfred van Gunsteren

Keyword(s):

Free Energies ◽

Initial State

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Mathematical Model of the Nucleic Acids Conformational Transitions with Hysteresis over Hydration—Dehydration Cycle

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_6 ◽

1999 ◽

pp. 116-126 ◽

Cited By ~ 1

Author(s):

Michael Ye. Tolstorukov ◽

Konstantin M. Virnik

Keyword(s):

Mathematical Model ◽

Nucleic Acids ◽

Conformational Transitions

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The Five Femtosecond Time Step Barrier

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_17 ◽

1999 ◽

pp. 318-331 ◽

Cited By ~ 9

Author(s):

Robert D. Skeel ◽

Jesús A. Izaguirre

Keyword(s):

Time Step

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Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithms

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_16 ◽

1999 ◽

pp. 297-317 ◽

Cited By ~ 2

Author(s):

Bruce J. Berne

Keyword(s):

Molecular Dynamics ◽

Time Scales ◽

Reference System ◽

Multiple Time Scales ◽

Multiple Time

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Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectories

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_14 ◽

1999 ◽

pp. 263-280 ◽

Cited By ~ 3

Author(s):

Ron Elber ◽

Benoit Roux ◽

Roberto Olender

Keyword(s):

Path Integral ◽

Optimal Path ◽

Integral Approach ◽

Path Integral Approach

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New Techniques for the Construction of Residue Potentials for Protein Folding

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_12 ◽

1999 ◽

pp. 212-224

Author(s):

Arnold Neumaier ◽

Stefan Dallwig ◽

Waltraud Huyer ◽

Hermann Schichl

Keyword(s):

Protein Folding ◽

New Techniques

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Conformational Transitions of Proteins from Atomistic Simulations

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_3 ◽

1999 ◽

pp. 66-77 ◽

Cited By ~ 1

Author(s):

Volkhard Helms ◽

J. Andrew McCammon

Keyword(s):

Conformational Transitions ◽

Atomistic Simulations

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A Bunch of Time Integrators for Quantum/Classical Molecular Dynamics

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_24 ◽

1999 ◽

pp. 421-432 ◽

Cited By ~ 9

Author(s):

Marlis Hochbruck ◽

Christian Lubich

Keyword(s):

Molecular Dynamics ◽

Classical Molecular Dynamics ◽

Time Integrators

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Computation of Essential Molecular Dynamics by Subdivision Techniques

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_5 ◽

1999 ◽

pp. 98-115 ◽

Cited By ~ 22

Author(s):

Peter Deuflhard ◽

Michael Dellnitz ◽

Oliver Junge ◽

Christof Schütte

Keyword(s):

Molecular Dynamics

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Avoiding Algorithmic Obfuscation in a Message-Driven Parallel MD Code

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering ◽

10.1007/978-3-642-58360-5_28 ◽

1999 ◽

pp. 472-482 ◽

Cited By ~ 4

Author(s):

James C. Phillips ◽

Robert Brunner ◽

Aritomo Shinozaki ◽

Milind Bhandarkar ◽

Neal Krawetz ◽

...

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Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and EngineeringLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

Estimating Relative Free Energies from a Single Simulation of the Initial State

Mathematical Model of the Nucleic Acids Conformational Transitions with Hysteresis over Hydration—Dehydration Cycle

The Five Femtosecond Time Step Barrier

Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithms

Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectories

New Techniques for the Construction of Residue Potentials for Protein Folding

Conformational Transitions of Proteins from Atomistic Simulations

A Bunch of Time Integrators for Quantum/Classical Molecular Dynamics

Computation of Essential Molecular Dynamics by Subdivision Techniques

Avoiding Algorithmic Obfuscation in a Message-Driven Parallel MD Code

Computational Molecular Dynamics: Challenges, Methods, Ideas - Lecture Notes in Computational Science and Engineering
Latest Publications