Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling
出版年份 2015 全文链接
标题
Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 14, Pages 144108
出版商
AIP Publishing
发表日期
2015-10-14
DOI
10.1063/1.4932159
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- (2015) Emanuele Panizon et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Lipid Membranes as Solvents for Carbon Nanoparticles
- (2014) Jonathan Barnoud et al. PHYSICAL REVIEW LETTERS
- Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers
- (2013) Joakim P. M. Jämbeck et al. Journal of Physical Chemistry Letters
- Polystyrene Nanoparticles Perturb Lipid Membranes
- (2013) Giulia Rossi et al. Journal of Physical Chemistry Letters
- Partitioning and solubility of C60fullerene in lipid membranes
- (2013) G Rossi et al. PHYSICA SCRIPTA
- Insight into NSAID-induced membrane alterations, pathogenesis and therapeutics: Characterization of interaction of NSAIDs with phosphatidylcholine
- (2012) Lenard M. Lichtenberger et al. BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS
- Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR?
- (2012) Robert V. Swift et al. Chemical Biology & Drug Design
- Standard Binding Free Energies from Computer Simulations: What Is the Best Strategy?
- (2012) James C. Gumbart et al. Journal of Chemical Theory and Computation
- On Atomistic and Coarse-Grained Models for C60 Fullerene
- (2012) Luca Monticelli Journal of Chemical Theory and Computation
- Structural Association of Nonsteroidal Anti-Inflammatory Drugs with Lipid Membranes
- (2012) Mohan Babu Boggara et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Sampling protein motion and solvent effect during ligand binding
- (2012) V. Limongelli et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Permeation through the Cell Membrane of a Boron-Based β-Lactamase Inhibitor
- (2011) Manuela Minozzi et al. PLoS One
- Metadynamics
- (2011) Alessandro Barducci et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
- (2010) Jochen S. Hub et al. Journal of Chemical Theory and Computation
- Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
- (2010) Giulia Rossi et al. Soft Matter
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- (2009) Massimiliano Bonomi et al. COMPUTER PHYSICS COMMUNICATIONS
- Martini Coarse-Grained Force Field: Extension to Carbohydrates
- (2009) Cesar A. López et al. Journal of Chemical Theory and Computation
- Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
- (2009) David L. Mobley et al. Journal of Chemical Theory and Computation
- A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics
- (2009) Hwankyu Lee et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The MARTINI Coarse-Grained Force Field: Extension to Proteins
- (2008) Luca Monticelli et al. Journal of Chemical Theory and Computation
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
- (2008) Alessandro Barducci et al. PHYSICAL REVIEW LETTERS
- Biased Molecular Simulations for Free-Energy Mapping: A Comparison on the KcsA Channel as a Test Case
- (2007) Enrico Piccinini et al. Journal of Chemical Theory and Computation
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