Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling
Author:
Affiliation:
1. Physics Department, University of Genoa and CNR-IMEM, Via Dodecaneso 33, 16146 Genoa, Italy
2. Bases Moléculaires et Structurales des Systèmes Infectieux (BMSSI), CNRS UMR 5086, 7 Passage du Vercors, 69007 Lyon, France
Funder
Research Executive Agency (REA)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4932159
Reference41 articles.
1. Free energy calculations: Applications to chemical and biochemical phenomena
2. New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects
3. Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
4. Calculations of enzymic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes
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