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Predicting large-scale conformational changes in proteins using energy-weighted normal modes.Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation.Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology.First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory.Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein.Initial stage of cheese production: a molecular modeling study of bovine and camel chymosin complexed with peptides from the chymosin-sensitive region of κ-casein.Hydration Free Energies of Molecular Ions from Theory and Simulation.Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.Optimal water networks in protein cavities with GAsol and 3D-RISM.On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins.Sequence-dependent DNA structure: a database of octamer structural parameters.Biofluid Spectroscopic Disease Diagnostics: A Review on the Processes and Spectral Impact of Drying.Hot-spot mapping of the interactions between chymosin and bovine κ-casein.Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases.Hydration thermodynamics using the reference interaction site model: speed or accuracy?Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.Predicting intrinsic aqueous solubility by a thermodynamic cycle.Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model.Random forest models to predict aqueous solubility.Chemoinformatics-based classification of prohibited substances employed for doping in sport.Comparative Molecular Field Analysis using Molecular Integral Equation Theory.Predicting Solvation Free Energies Using Parameter-Free Solvent Models.3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation predictionHarmonic Vibrational Analysis in Delocalized Internal CoordinatesDevelopment of high-throughput ATR-FTIR technology for rapid triage of brain cancerDeveloping infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphomaExploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
David S Palmer
@ast
David S Palmer
@en
David S Palmer
@es
David S Palmer
@nl
David S Palmer
@sl
type
label
David S Palmer
@ast
David S Palmer
@en
David S Palmer
@es
David S Palmer
@nl
David S Palmer
@sl
prefLabel
David S Palmer
@ast
David S Palmer
@en
David S Palmer
@es
David S Palmer
@nl
David S Palmer
@sl
P106
P21
P31
P496
0000-0003-4356-9144