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One or more keywords matched the following properties of Harder, Edward
Person ID 1227
One or more keywords matched the following items that are connected to Harder, Edward
Item TypeName
Concept Acetates
Concept Air
Concept Adipose Tissue
Concept Acetamides
Concept Algorithms
Concept Energy Intake
Concept Computer Simulation
Concept Deuterium
Concept Binding Sites
Concept Biophysics
Concept Cattle
Concept Colon
Concept Chemistry, Physical
Concept Cryoprotective Agents
Concept Diffusion
Concept Fatty Acids
Concept Ions
Concept Obesity
Concept Mice, Inbred C57BL
Concept Magnetic Resonance Spectroscopy
Concept Protein Binding
Concept Protein Conformation
Concept Safflower Oil
Concept Humans
Concept Hydrogen Bonding
Concept Trypsin Inhibitor, Kazal Pancreatic
Concept 1,2-Dipalmitoylphosphatidylcholine
Concept Drug Design
Concept Water
Concept Aspartic Acid Endopeptidases
Concept Milk
Concept Molecular Conformation
Concept Weight Gain
Concept Mesentery
Concept Methane
Concept Crystallography, X-Ray
Concept Electric Capacitance
Concept Protein Structure, Secondary
Concept Mice
Concept Structure-Activity Relationship
Concept Static Electricity
Concept Temperature
Concept Molecular Structure
Concept Diet, Fat-Restricted
Concept Amyloid Precursor Protein Secretases
Concept Drug Discovery
Concept Diet, High-Fat
Concept Alkanes
Concept Dietary Fats
Concept Kinetics
Concept Membrane Potentials
Concept Osmosis
Concept Computational Biology
Concept Cyclin-Dependent Kinase 2
Concept Adipokines
Concept Molecular Dynamics Simulation
Academic Article Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.
Academic Article Understanding the dielectric properties of liquid amides from a polarizable force field.
Academic Article On the origin of the electrostatic potential difference at a liquid-vacuum interface.
Academic Article Molecular dynamics study of a polymeric reverse osmosis membrane.
Academic Article Hydrogen-bond dynamics in the air-water interface.
Academic Article Many-body polarization effects and the membrane dipole potential.
Academic Article Composition of dietary fat source shapes gut microbiota architecture and alters host inflammatory mediators in mouse adipose tissue.
Academic Article A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.
Academic Article Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.
Academic Article Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.
Academic Article Efficient Simulation Method for Polarizable Protein Force Fields:? Application to the Simulation of BPTI in Liquid Water.
Academic Article OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Academic Article How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.
Academic Article Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.
Academic Article A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.
Academic Article Advancing Drug Discovery through Enhanced Free Energy Calculations.
Academic Article OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.
Academic Article Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.
Academic Article Polarizable molecules in the vibrational spectroscopy of water.
Academic Article High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent Interactions.
Academic Article Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.
Academic Article Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Academic Article Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.
Academic Article Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.
Academic Article Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials.
Academic Article Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo.
Academic Article OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.
Academic Article Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.
Academic Article Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations.
Concept Molecular Docking Simulation
Concept Microbiota
Academic Article The maximal and current accuracy of rigorous protein-ligand binding free energy calculations.
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