Free Energy Simulations: Thermodynamic Reversibility and Variability
- 5 May 2000
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 104 (21), 5179-5190
- https://doi.org/10.1021/jp994193s
Abstract
No abstract availableKeywords
This publication has 32 references indexed in Scilit:
- The Role of Bonded Terms in Free Energy Simulations: 1. Theoretical AnalysisThe Journal of Physical Chemistry A, 1998
- The Role of Bonded Terms in Free Energy Simulations. 2. Calculation of Their Influence on Free Energy Differences of SolvationThe Journal of Physical Chemistry A, 1998
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998
- Structure, Thermodynamics and Cooperativity of the Glucocorticoid Receptor DNA-binding Domain in Complex with Different Response Elements. Molecular Dynamics Simulation and Free Energy Perturbation StudiesJournal of Molecular Biology, 1995
- A Comparison of Alternative Approaches to Free Energy CalculationsThe Journal of Physical Chemistry, 1994
- Free Energy Perturbations in Ribonuclease T1Substrate Binding. A Study of the Influence of Simulation Length, Internal Degrees of Freedom and Structure in Free Energy PerturbationsMolecular Simulation, 1993
- Energetics of Heterodimer Formation among Gramicidin Analogues with an NH2-terminal Addition or Deletion: Consequences of Missing a Residue at the Join in the ChannelJournal of Molecular Biology, 1993
- Energetics of gramicidin hybrid channel formation as a test for structural equivalenceJournal of Molecular Biology, 1990
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Gramicidin A. V. The Structure of Valine- and Isoleucine-gramicidin AJournal of the American Chemical Society, 1965