The Role of Bonded Terms in Free Energy Simulations: 1. Theoretical Analysis
- 15 December 1998
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 103 (1) , 103-118
- https://doi.org/10.1021/jp981628n
Abstract
No abstract availableThis publication has 51 references indexed in Scilit:
- 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
- Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations 1 1A. R. FershtJournal of Molecular Biology, 1998
- The Meaning of Component Analysis: Decomposition of the Free Energy in Terms of Specific InteractionsJournal of Molecular Biology, 1995
- Decomposition of Interaction Free Energies in Proteins and Other Complex SystemsJournal 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
- Conformational substrates and uncertainty in macromolecular free energy calculationsThe Journal of Physical Chemistry, 1993
- Resonance Raman characterization of polarons and bipolarons in sodium-doped poly(p-phenylenevinylene)The Journal of Physical Chemistry, 1992
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983