Enhanced conformational sampling in molecular dynamics simulations of solvated peptides: Fragment-based local elevation umbrella sampling

Earth and Planetary Sciences

• Act 11%
• Amount 5%
• Augmentation 5%
• Cost 5%
• Degree of Freedom 11%
• Deterioration 5%
• Dihedral Angle 5%
• Efficiency 5%
• Elevation 58%
• Energy Levels 5%
• Engineer 5%
• Feasibility 5%
• Fill 5%
• Filling 5%
• Fragment 35%
• Free Energy 23%
• Improvement 5%
• Magnitude 5%
• Map 5%
• Peptide 5%
• Plain 5%
• Preserving 5%
• Residue 5%
• Rill 11%
• Sampling 100%
• Searching 17%
• Simulation 5%
• Solvent 5%
• Structural Basin 11%
• Time 5%
• Utilization 5%
• Volume 5%

Biochemistry, Genetics and Molecular Biology

• Dihedral Angle 5%
• Electric Potential 41%
• Energy 23%
• Local Elevation 58%
• Memory 5%
• Molecular Dynamics 47%
• Oligopeptide 11%
• Peptide 5%
• Sampling 41%
• Solvent 5%
• Time 5%
• Umbrella Sampling 64%
• Volume 5%

Chemistry

• Amount 5%
• Application 5%
• Concentration 11%
• Dihedral Angle 5%
• Electron Energy Level 5%
• Gibbs Free Energy 23%
• Oligopeptide 11%
• Peptide 5%
• Polymer 11%
• Sampling 100%
• Simulation 5%
• Solvent 5%
• Statistical Ensemble 11%
• Time 5%
• Volume 5%