Molecular Simulation

Free Energy Calculations. The Long and Winding Gilded Road
pp. 1-12(12)
Authors: Chipot C.; Pearlman D.A.

The Role of Bonded Energy Terms in Free Energy Simulations - Insights from Analytical Results
pp. 13-37(25)
Author: Boresch S.

Free Energy Simulations Over Creation/Annihilation Paths for a Flexible Solute
pp. 39-44(6)
Author: Mezei M.

A Comparison of Non-Bonded Scaling Approaches for Free Energy Calculations
pp. 45-65(21)
Authors: Pitera J.W.; van Gunsteren W.F.

Reversibility of Free Energy Simulations: Slow Growth May Have a Unique Advantage. (With a Note on Use of Ewald Summation)
pp. 67-80(14)
Authors: Hu H.; Yun R.H.; Hermans J.

Fast-growth Thermodynamic Integration: Results for Sodium Ion Hydration
pp. 81-90(10)
Author: Hummer G.

An Adiabatic Molecular Dynamics Method for the Calculation of Free Energy Profiles
pp. 91-112(22)
Authors: Rosso L.; Tuckerman M.E.

Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm
pp. 113-144(32)
Authors: Darve E.; Wilson M.A.; Pohorille A.

Representation of Coarse-grained Potentials for Polymer Simulations
pp. 145-152(8)
Authors: Briels W.J.; Akkermans R.L.C.

Prediction of Conformational Free Energy Differences of Solutes in Solution: An MC-MST Study
pp. 153-171(19)
Authors: Hernández B.; Curutchet C.; Colominas C.; Orozco M.; Luque F.J.

Application of the Free Energy Calculations to Study Drug-enzyme and Drug-dna Complexes
pp. 173-186(14)
Author: Cieplak P.

Calculation of the Affinity of the Repressor-Operator Complex Based on Free Energy Component Analysis
pp. 187-211(25)
Authors: Kombo D.C.; Jayaram B.; McConnell K.J.; Beveridge D.L.