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Search Results to Michael R Shirts

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One or more keywords matched the following items that are connected to Shirts, Michael

Item TypeName
Academic Article Identifying low variance pathways for free energy calculations of molecular transformations in solution phase.
Academic Article Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations.
Academic Article Configurational preferences of arylamide a-helix mimetics via alchemical free energy calculations of relative binding affinities.
Academic Article Guidelines for the analysis of free energy calculations.
Academic Article An introduction to best practices in free energy calculations.
Academic Article Best practices in free energy calculations for drug design.
Academic Article Equilibrium free energies from nonequilibrium measurements using maximum-likelihood methods.
Academic Article Alchemical free energy methods for drug discovery: progress and challenges.
Academic Article Probing carbohydrate product expulsion from a processive cellulase with multiple absolute binding free energy methods.
Academic Article Solvation free energies of amino acid side chain analogs for common molecular mechanics water models.
Academic Article Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration.
Academic Article Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics.
Academic Article Optimal pairwise and non-pairwise alchemical pathways for free energy calculations of molecular transformation in solution phase.
Academic Article Glycoside hydrolase processivity is directly related to oligosaccharide binding free energy.
Academic Article Direct calculation of the binding free energies of FKBP ligands.
Academic Article Linear basis function approach to efficient alchemical free energy calculations. 2. Inserting and deleting particles with coulombic interactions.
Academic Article Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations.
Academic Article Linear Basis Function Approach to Efficient Alchemical Free Energy Calculations. 1. Removal of Uncharged Atomic Sites.
Academic Article A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods.
Academic Article Effects of a More Accurate Polarizable Hamiltonian on Polymorph Free Energies Computed Efficiently by Reweighting Point-Charge Potentials.
Academic Article Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations.
Academic Article Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.
Academic Article Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams.
Academic Article The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
Grant Drug Binding Free Energies with Implicit Solvent Methods
Academic Article Statistically Optimal Continuous Free Energy Surfaces from Biased Simulations and Multistate Reweighting.
Academic Article Statistical Mechanical Approximations to More Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules.
Academic Article Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies.
Academic Article Best Practices for Alchemical Free Energy Calculations [Article v1.0].
Academic Article Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.

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