标题
Umbrella sampling
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 1, Issue 6, Pages 932-942
出版商
Wiley
发表日期
2011-06-28
DOI
10.1002/wcms.66
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- An efficient umbrella potential for the accurate calculation of free energies by molecular simulation
- (2010) Di Wu JOURNAL OF CHEMICAL PHYSICS
- Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted Geometries
- (2010) Halvor S. Hansen et al. Journal of Chemical Theory and Computation
- Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
- (2009) Hans Martin Senn et al. CANADIAN JOURNAL OF CHEMISTRY
- Enhanced conformational sampling of nucleic acids by a new Hamiltonian replica exchange molecular dynamics approach
- (2009) Jeremy Curuksu et al. JOURNAL OF CHEMICAL PHYSICS
- Umbrella integration in two or more reaction coordinates
- (2009) Johannes Kästner JOURNAL OF CHEMICAL PHYSICS
- Artificial reaction coordinate “tunneling” in free-energy calculations: The catalytic reaction of RNase H
- (2009) Edina Rosta et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- λ-Dynamics free energy simulation methods
- (2009) Jennifer L. Knight et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water
- (2009) Halvor S. Hansen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The ribosome catalyzes peptide bond formation by providing high ionic strength
- (2009) Johannes Kästner et al. MOLECULAR PHYSICS
- Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
- (2008) Hao Hu et al. Annual Review of Physical Chemistry
- Single-sweep methods for free energy calculations
- (2008) Luca Maragliano et al. JOURNAL OF CHEMICAL PHYSICS
- An experimentally guided umbrella sampling protocol for biomolecules
- (2008) Maria Mills et al. JOURNAL OF CHEMICAL PHYSICS
- Implementation of Umbrella Integration within the Framework of the Empirical Valence Bond Approach
- (2008) Dhruva K. Chakravorty et al. Journal of Chemical Theory and Computation
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