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ORCIDComputational Molecular Dynamics, 1999
- Peter Deuflhard, Jan Hermans, Benedict J. Leimkuhler, Alan E. Mark, Sebastian Reich, Robert D. Skeel:
Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering 4, Springer 1999, ISBN 978-3-540-63242-9 - Herman J. C. Berendsen:
Molecular Dynamics Simulations: The Limits and Beyond. 3-36 - Sergei Izrailev, Sergey B. Stepaniants, Barry Isralewitz, Dorina Kosztin, Hui Lu, Ferenc Molnár, Willy Wriggers, Klaus Schulten:
Steered Molecular Dynamics. 39-65 - Volkhard Helms, James Andrew McCammon:
Conformational Transitions of Proteins from Atomistic Simulations. 66-77 - Markus Eichinger, Berthold Heymann, Helmut Heller, Helmut Grubmüller, Paul Tavan:
Conformational Dynamics Simulations of Proteins. 78-97 - Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte:
Computation of Essential Molecular Dynamics by Subdivision Techniques. 98-115 - Michael Ye. Tolstorukov, Konstantin M. Virnik:
Mathematical Model of the Nucleic Acids Conformational Transitions with Hysteresis over Hydration - Dehydration Cycle. 116-126 - Jan Hermans, Geoffrey Mann, Lu Wang, Li Zhang:
Simulation Studies of Protein-Ligand Interactions. 129-148 - Alan E. Mark, Heiko Schäfer, Haiyan Liu
, Wilfred F. van Gunsteren:
Estimating Relative Free Energies from a Single Simulation of the Initial State. 149-162 - Krzysztof Kuczera:
Exploration of Peptide Free Energy Surfaces. 163-175 - Jan Antosiewicz, Elzbieta Blachut-Okrasinska, Tomasz Grycuk, James M. Briggs, Stanislaw T. Wlodek, Bogdan Lesyng, James Andrew McCammon:
Prediction of pKas of Titratable Residues in Proteins Using a Poisson-Boltzmann Model of the Solute-Solvent System. 176-196 - John E. Straub, Ioan Andricioaei:
Exploiting Tsallis Statistics. 197-211 - Arnold Neumaier, Stefan Dallwig, Waltraud Huyer, Hermann Schichl:
New Techniques for the Construction of Residue Potentials for Protein Folding. 212-224 - Tamar Schlick:
Some Failures and Successes of Long-Timestep Approaches to Biomolecular Simulations. 227-262 - Ron Elber, Benoît Roux, Roberto Olender:
Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectories. 263-280 - Uri M. Ascher, Sebastian Reich:
On Some Difficulties in Integrating Highly Oscillatory Hamiltonian Systems. 281-296 - Bruce J. Berne:
Molecular Dynamics in Systems with Multiple Time Scales: Reference System Propagator Algorithms. 297-317 - Robert D. Skeel, Jesús A. Izaguirre:
The Five Femtosecond Time Step Barrier. 318-331 - Dusanka Janezic, Franci Merzel:
Long Time Step MD Simulations Using Split Integration Symplectic Method. 332-348 - Benedict J. Leimkuhler:
Comparison of Geometric Integrators for Rigid Body Simulation. 349-362 - Pavel Jungwirth, R. Benny Gerber:
New Methods in Quantum Molecular Dynamics of Large Polyatomic Systems. 365-379 - Christof Schütte, Folkmar A. Bornemann:
Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model. 380-395 - Peter Nettesheim, Christof Schütte:
Numerical Integrators for Quantum-Classical Molecular Dynamics. 396-411 - Peter Nettesheim, Sebastian Reich:
Symplectic Multiple-Time-Stepping Integrators for Quantum-Classical Molecular Dynamics. 412-420 - Marlis Hochbruck, Christian Lubich:
A Bunch of Time Integrators for Quantum/Classical Molecular Dynamics. 421-432 - Robert J. Meier:
Applications of Ab-Initio Molecular Dynamics Simulations in Chemistry and Polymer Science. 433-441 - Sergiy V. Izvekov:
Polarons of Molecular Crystal Model by Nonlocal Dynamical Coherent Potential Method. 442-456 - John A. Board Jr., Christopher W. Humphres, Christophe G. Lambert, William T. Rankin, Abdulnour Y. Toukmaji:
Ewald and Multipole Methods for Periodic N-Body Problems. 459-471 - James C. Phillips, Robert Brunner, Aritomo Shinozaki, Milind A. Bhandarkar, Neal Krawetz, Attila Gürsoy, Laxmikant V. Kalé, Robert D. Skeel, Klaus Schulten:
Avoiding Algorithmic Obfuscation in a Message-Driven Parallel MD Code. 472-482 - Daniel Okunbor, Ravi Murty:
Parallel Molecular Dynamics Using Force Decomposition. 483-494
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