David S. Palmer

发表

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction

John B. O. Mitchell, Noel M. O'Boyle, F. Nigsch, 2008, Chemistry Central journal.

Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport.

Andreas Bender, John B. O. Mitchell, Edward O. Cannon, 2007 .

Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model.

Maxim V Fedorov, Frank Jensen, David S. Palmer, 2010, The Journal of chemical physics.

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.

David S. Palmer, M. Fedorov, E. Ratkova, 2015, Chemical reviews.

Misin, Maksim and Fedorov, Maxim V. and Palmer, David S. (2015) Accurate hydration free energies at a wide range of temperatures from 3D-RISM

David S. Palmer, M. Fedorov, M. Mǐsin, 2018 .

Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations.

David S. Palmer, B. Schiøtt, A. Coletta, 2016, The journal of physical chemistry. B.

Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

John B. O. Mitchell, John B O Mitchell, David S. Palmer, 2014, Molecular pharmaceutics.

Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model

David S. Palmer, M. Fedorov, V. Sergiievskyi, 2011 .

In silico screening of bioactive and biomimetic solutes using Integral Equation Theory.

David S. Palmer, M. Fedorov, G. Chuev, 2011, Current pharmaceutical design.

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.

John B. O. Mitchell, David S. Palmer, T. van Mourik, 2012, Journal of chemical theory and computation.

Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory.

David S. Palmer, M. Fedorov, B. Schiøtt, 2013, Journal of chemical theory and computation.

Predicting Solvation Free Energies Using Parameter-Free Solvent Models.

David S. Palmer, M. Fedorov, M. Mǐsin, 2016, The journal of physical chemistry. B.

Hydration Free Energies of Molecular Ions from Theory and Simulation.

David S. Palmer, M. Fedorov, M. Mǐsin, 2016, The journal of physical chemistry. B.

Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

O. Engkvist, David S. Palmer, M. Fedorov, 2020, J. Chem. Inf. Model..

Salting-out effects by pressure-corrected 3D-RISM.

David S. Palmer, M. Fedorov, M. Mǐsin, 2016, The Journal of chemical physics.

Hot-spot mapping of the interactions between chymosin and bovine κ-casein.

David S. Palmer, B. Schiøtt, J. Sørensen, 2013, Journal of agricultural and food chemistry.

On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ‐caseins

David S. Palmer, B. Schiøtt, S. M. Ansari, 2018, Proteins.

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

John B. O. Mitchell, Jonathan M Goodman, John B O Mitchell, 2008, Molecular pharmaceutics.

Predicting large‐scale conformational changes in proteins using energy‐weighted normal modes

David S. Palmer, F. Jensen, 2011, Proteins.

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.

Maxim V Fedorov, Maksim Misin, David S. Palmer, 2015, The Journal of chemical physics.

Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug‐Like Molecules

David S. Palmer, M. Fedorov, 2016 .

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P

Florian Nigsch, John B. O. Mitchell, David S. Palmer, 2008, J. Chem. Inf. Model..

Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics

David S Palmer, Lucia Fusani, Ian Wall, 2020, J. Chem. Inf. Model..

Sequence-dependent DNA structure: a database of octamer structural parameters.

Peter Willett, Eleanor J. Gardiner, Martin J Packer, 2003, Journal of molecular biology.

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.

David S. Palmer, K. B. Qvist, B. Schiøtt, 2011, Journal of agricultural and food chemistry.

Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation

David S. Palmer, A. Gautam, A. K. Somavarapu, 2014, BMC Structural Biology.

Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport

Andreas Bender, John B. O. Mitchell, David S. Palmer, 2006, J. Chem. Inf. Model..

Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models

O. Engkvist, S. Pickett, David S. Palmer, 2023, J. Chem. Inf. Model..

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

John B. O. Mitchell, John B. O. Mitchell, James L. McDonagh, 2016, J. Chem. Inf. Model..

Comparative Molecular Field Analysis Using Molecular Integral Equation Theory

David S Palmer, Samiul M Ansari, David S. Palmer, 2018, J. Chem. Inf. Model..

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

Maxim V Fedorov, David S. Palmer, M. Fedorov, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein.

David S. Palmer, K. B. Qvist, L. Çelik, 2010, Biochemistry.

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics

John B. O. Mitchell, David S. Palmer, S. Price, 2021, Journal of chemical theory and computation.

Random Forest Models To Predict Aqueous Solubility

Robert C. Glen, John B. O. Mitchell, Noel M. O'Boyle, 2007, J. Chem. Inf. Model..

Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.

Maxim V Fedorov, Antonio Llinas, Maksim Mišin, 2015, Molecular pharmaceutics.

Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases.

Maxim V Fedorov, David S. Palmer, M. Fedorov, 2011, Molecular pharmaceutics.

Hydration thermodynamics using the reference interaction site model: speed or accuracy?

Maxim V Fedorov, David S. Palmer, M. Fedorov, 2011, The journal of physical chemistry. B.

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.

David S. Palmer, M. Fedorov, E. Ratkova, 2015, Chemical reviews.

Solvation entropy, enthalpy and free energy prediction using a multi-task deep learning functional in 1D-RISM.

David S. Palmer, Daniel J Fowles, 2023, Physical chemistry chemical physics : PCCP.

Optimal water networks in protein cavities with GAsol and 3D-RISM

Álvaro Cortés Cabrera, David Palmer, Lucia Fusani, 2018, Bioinform..

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

David S. Palmer, M. Fedorov, E. Ratkova, 2010, Journal of Physics: Condensed Matter.

3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction

Sergey Sosnin, Maxim V Fedorov, David S Palmer, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.