| 1 |
Space-Time Correlated Reaction Field - A Stochastic Dynamical-Approach to the Dielectric Continuum
Tironi IG, Luty BA, Vangunsteren WF
Journal of Chemical Physics, 106(14), 6068, 1997 |
| 2 |
Structure optimization combining soft-core interaction functions, the diffusion equation method, and molecular dynamics
Huber T, Torda AE, vanGunsteren WF
Journal of Physical Chemistry A, 101(33), 5926, 1997 |
| 3 |
Experimental and theoretical approach to hydrogen-bonded diastereomeric interactions in a model complex
Hunenberger PH, Granwehr JK, Aebischer JN, Ghoneim N, Haselbach E, vanGunsteren WF
Journal of the American Chemical Society, 119(32), 7533, 1997 |
| 4 |
Solvation of Poly(Vinyl Alcohol) in Water, Ethanol and an Equimolar Water-Ethanol Mixture - Structure and Dynamics Studied by Molecular-Dynamics Simulation
Mullerplathe F, Vangunsteren WF
Polymer, 38(9), 2259, 1997 |
| 5 |
Calculating Electrostatic Interactions Using the Particle-Particle Particle-Mesh Method with Nonperiodic Long-Range Interactions
Luty BA, Vangunsteren WF
Journal of Physical Chemistry, 100(7), 2581, 1996 |
| 6 |
Motion and Conformation of Side-Chains in Peptides - A Comparison of 2D Umbrella-Sampling Molecular-Dynamics and NMR Results
Beutler TC, Bremi T, Ernst RR, Vangunsteren WF
Journal of Physical Chemistry, 100(7), 2637, 1996 |
| 7 |
Computation of Gibbs Free-Energies of Hydration for Simple Aromatic-Molecules - A Comparative-Study Using Monte-Carlo and Molecular-Dynamics Computer-Simulation Techniques
Denti TZ, Beutler TC, Vangunsteren WF, Diederich F
Journal of Physical Chemistry, 100(10), 4256, 1996 |
| 8 |
Estimating the Relative Free-Energy of Different Molecular-States with Respect to a Single Reference State
Liu HY, Mark AE, Vangunsteren WF
Journal of Physical Chemistry, 100(22), 9485, 1996 |
| 9 |
Computer-Simulations of the Solvent Dependence of Apolar Association Strength - Gibbs Free-Energy Calculations on a Cyclophane-Pyrene Complex in Water and Chloroform
Denti TZ, Vangunsteren WF, Diederich F
Journal of the American Chemical Society, 118(25), 6044, 1996 |
| 10 |
Free-Energies of Transfer of Trp Analogs from Chloroform to Water - Comparison of Theory and Experiment and the Importance of Adequate Treatment of Electrostatic and Internal Interactions
Daura X, Hunenberger PH, Mark AE, Querol E, Aviles FX, Vangunsteren WF
Journal of the American Chemical Society, 118(26), 6285, 1996 |
