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